(2R)-2-[[6-(3-amino-5-chloroanilino)-9-propan-2-ylpurin-2-yl]methyl]-3-methylbutan-1-ol;(2S)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]methyl]butan-1-ol;(2R)-2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]methyl]-3-methylbutan-1-ol;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]propan-2-one;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;(2S,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one

C157H173Cl4F4N27O16 — CID 157132241

About (2R)-2-[[6-(3-amino-5-chloroanilino)-9-propan-2-ylpurin-2-yl]methyl]-3-methylbutan-1-ol;(2S)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]methyl]butan-1-ol;(2R)-2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]methyl]-3-methylbutan-1-ol;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]propan-2-one;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;(2S,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one

(2R)-2-[[6-(3-amino-5-chloroanilino)-9-propan-2-ylpurin-2-yl]methyl]-3-methylbutan-1-ol;(2S)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]methyl]butan-1-ol;(2R)-2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]methyl]-3-methylbutan-1-ol;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]propan-2-one;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;(2S,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one (PubChem CID 157132241) has the molecular formula C157H173Cl4F4N27O16 and a molecular weight of 2912.09 g/mol. Its IUPAC name is (2R)-2-[[6-(3-amino-5-chloroanilino)-9-propan-2-ylpurin-2-yl]methyl]-3-methylbutan-1-ol;(2S)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]methyl]butan-1-ol;(2R)-2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]methyl]-3-methylbutan-1-ol;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]propan-2-one;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;(2S,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one.

Molecular Properties

• Compound Name: (2R)-2-[[6-(3-amino-5-chloroanilino)-9-propan-2-ylpurin-2-yl]methyl]-3-methylbutan-1-ol;(2S)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]methyl]butan-1-ol;(2R)-2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]methyl]-3-methylbutan-1-ol;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]propan-2-one;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;(2S,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one
• PubChem CID: 157132241
• Molecular Formula: C157H173Cl4F4N27O16
• Molecular Weight: 2912.09 g/mol
• Exact Mass: 2908.22
• IUPAC Name: (2R)-2-[[6-(3-amino-5-chloroanilino)-9-propan-2-ylpurin-2-yl]methyl]-3-methylbutan-1-ol;(2S)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]methyl]butan-1-ol;(2R)-2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]methyl]-3-methylbutan-1-ol;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]propan-2-one;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;(2S,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one
• SMILES: C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1.CC(C)[C@H](CO)Cc1nc(Nc2cc(N)cc(Cl)c2)c2ncn(C(C)C)c2n1.CC(C)[C@H](CO)Cc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1.CCC(=O)c1cc(Oc2ccc(CC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1.CCC(CO)Cc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1.CN[C@@H]1C[C@H]2O[C@@](C)(C1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)CC4.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1
• InChI: InChI=1S/C29H27N3O3.C24H19ClF3NO3.C22H24ClFN4O3.C22H23N3O4.C20H27ClN6O.C20H26ClN5O.C20H27N5O/c1-29-28(34-3)18(30-2)14-22(35-29)31-19-10-6-4-8-15(19)25-24-17(12-13-21(24)33)23-16-9-5-7-11-20(16)32(29)27(23)26(25)31;1-2-23(31)22-14-19(9-10-29-22)32-18-6-3-15(4-7-18)11-17(30)12-16-5-8-21(25)20(13-16)24(26,27)28;1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15;1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22;1-11(2)13(9-28)5-17-25-19(24-16-7-14(21)6-15(22)8-16)18-20(26-17)27(10-23-18)12(3)4;1-12(2)14(10-27)8-17-24-19(23-16-7-5-6-15(21)9-16)18-20(25-17)26(11-22-18)13(3)4;1-4-15(12-26)10-17-23-19(21-11-16-8-6-5-7-9-16)18-20(24-17)25(13-22-18)14(2)3/h4-11,18,22,28,30H,12-14H2,1-3H3;3-10,13-14H,2,11-12H2,1H3;3-4,11-14H,2,5-10H2,1H3,(H,25,26,27);1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25);6-8,10-13,28H,5,9,22H2,1-4H3,(H,24,25,26);5-7,9,11-14,27H,8,10H2,1-4H3,(H,23,24,25);5-9,13-15,26H,4,10-12H2,1-3H3,(H,21,23,24)/t18-,22-,28?,29+;;;;13-;14-;/m1...00./s1
• InChIKey: AJFAOAVTCTXHBF-CDBMWRQYSA-N
• XLogP: 31.80
• TPSA: 510.75 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 43
• Rotatable Bonds: 50
• Heavy Atoms: 208
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2912.09
LogP ≤ 5	31.80
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[6-(3-amino-5-chloroanilino)-9-propan-2-ylpurin-2-yl]methyl]-3-methylbutan-1-ol;(2S)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]methyl]butan-1-ol;(2R)-2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]methyl]-3-methylbutan-1-ol;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]propan-2-one;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;(2S,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one?

The IUPAC name of (2R)-2-[[6-(3-amino-5-chloroanilino)-9-propan-2-ylpurin-2-yl]methyl]-3-methylbutan-1-ol;(2S)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]methyl]butan-1-ol;(2R)-2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]methyl]-3-methylbutan-1-ol;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]propan-2-one;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;(2S,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one (CID 157132241) is (2R)-2-[[6-(3-amino-5-chloroanilino)-9-propan-2-ylpurin-2-yl]methyl]-3-methylbutan-1-ol;(2S)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]methyl]butan-1-ol;(2R)-2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]methyl]-3-methylbutan-1-ol;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]propan-2-one;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;(2S,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one.

What is the SMILES notation for (2R)-2-[[6-(3-amino-5-chloroanilino)-9-propan-2-ylpurin-2-yl]methyl]-3-methylbutan-1-ol;(2S)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]methyl]butan-1-ol;(2R)-2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]methyl]-3-methylbutan-1-ol;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]propan-2-one;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;(2S,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one?

The canonical SMILES for (2R)-2-[[6-(3-amino-5-chloroanilino)-9-propan-2-ylpurin-2-yl]methyl]-3-methylbutan-1-ol;(2S)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]methyl]butan-1-ol;(2R)-2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]methyl]-3-methylbutan-1-ol;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]propan-2-one;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;(2S,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one is C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1.CC(C)[C@H](CO)Cc1nc(Nc2cc(N)cc(Cl)c2)c2ncn(C(C)C)c2n1.CC(C)[C@H](CO)Cc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1.CCC(=O)c1cc(Oc2ccc(CC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1.CCC(CO)Cc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1.CN[C@@H]1C[C@H]2O[C@@](C)(C1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)CC4.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1.

What is the InChIKey of (2R)-2-[[6-(3-amino-5-chloroanilino)-9-propan-2-ylpurin-2-yl]methyl]-3-methylbutan-1-ol;(2S)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]methyl]butan-1-ol;(2R)-2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]methyl]-3-methylbutan-1-ol;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]propan-2-one;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;(2S,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one?

The InChIKey is AJFAOAVTCTXHBF-CDBMWRQYSA-N. The full InChI is InChI=1S/C29H27N3O3.C24H19ClF3NO3.C22H24ClFN4O3.C22H23N3O4.C20H27ClN6O.C20H26ClN5O.C20H27N5O/c1-29-28(34-3)18(30-2)14-22(35-29)31-19-10-6-4-8-15(19)25-24-17(12-13-21(24)33)23-16-9-5-7-11-20(16)32(29)27(23)26(25)31;1-2-23(31)22-14-19(9-10-29-22)32-18-6-3-15(4-7-18)11-17(30)12-16-5-8-21(25)20(13-16)24(26,27)28;1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15;1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22;1-11(2)13(9-28)5-17-25-19(24-16-7-14(21)6-15(22)8-16)18-20(26-17)27(10-23-18)12(3)4;1-12(2)14(10-27)8-17-24-19(23-16-7-5-6-15(21)9-16)18-20(25-17)26(11-22-18)13(3)4;1-4-15(12-26)10-17-23-19(21-11-16-8-6-5-7-9-16)18-20(24-17)25(13-22-18)14(2)3/h4-11,18,22,28,30H,12-14H2,1-3H3;3-10,13-14H,2,11-12H2,1H3;3-4,11-14H,2,5-10H2,1H3,(H,25,26,27);1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25);6-8,10-13,28H,5,9,22H2,1-4H3,(H,24,25,26);5-7,9,11-14,27H,8,10H2,1-4H3,(H,23,24,25);5-9,13-15,26H,4,10-12H2,1-3H3,(H,21,23,24)/t18-,22-,28?,29+;;;;13-;14-;/m1...00./s1.

What are the key properties of (2R)-2-[[6-(3-amino-5-chloroanilino)-9-propan-2-ylpurin-2-yl]methyl]-3-methylbutan-1-ol;(2S)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]methyl]butan-1-ol;(2R)-2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]methyl]-3-methylbutan-1-ol;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]propan-2-one;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;(2S,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one?

(2R)-2-[[6-(3-amino-5-chloroanilino)-9-propan-2-ylpurin-2-yl]methyl]-3-methylbutan-1-ol;(2S)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]methyl]butan-1-ol;(2R)-2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]methyl]-3-methylbutan-1-ol;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]propan-2-one;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;(2S,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one has a molecular weight of 2912.09 g/mol, XLogP of 31.80, 50 rotatable bonds, 10 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[6-(3-amino-5-chloroanilino)-9-propan-2-ylpurin-2-yl]methyl]-3-methylbutan-1-ol;(2S)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]methyl]butan-1-ol;(2R)-2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]methyl]-3-methylbutan-1-ol;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]propan-2-one;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;(2S,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one is sourced from PubChem (CID 157132241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).