2-[[6-(3-amino-5-chloroanilino)-9-propan-2-ylpurin-2-yl]methyl]-3-methylbutan-1-ol;2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]methyl]butan-1-ol;2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]methyl]-3-methylbutan-1-ol;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]propan-2-one;(2R,6S)-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

C113H126Cl3F3N20O9 — CID 158758967

About 2-[[6-(3-amino-5-chloroanilino)-9-propan-2-ylpurin-2-yl]methyl]-3-methylbutan-1-ol;2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]methyl]butan-1-ol;2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]methyl]-3-methylbutan-1-ol;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]propan-2-one;(2R,6S)-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

2-[[6-(3-amino-5-chloroanilino)-9-propan-2-ylpurin-2-yl]methyl]-3-methylbutan-1-ol;2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]methyl]butan-1-ol;2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]methyl]-3-methylbutan-1-ol;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]propan-2-one;(2R,6S)-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 158758967) has the molecular formula C113H126Cl3F3N20O9 and a molecular weight of 2071.73 g/mol. Its IUPAC name is 2-[[6-(3-amino-5-chloroanilino)-9-propan-2-ylpurin-2-yl]methyl]-3-methylbutan-1-ol;2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]methyl]butan-1-ol;2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]methyl]-3-methylbutan-1-ol;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]propan-2-one;(2R,6S)-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: 2-[[6-(3-amino-5-chloroanilino)-9-propan-2-ylpurin-2-yl]methyl]-3-methylbutan-1-ol;2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]methyl]butan-1-ol;2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]methyl]-3-methylbutan-1-ol;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]propan-2-one;(2R,6S)-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: 158758967
• Molecular Formula: C113H126Cl3F3N20O9
• Molecular Weight: 2071.73 g/mol
• Exact Mass: 2068.90
• IUPAC Name: 2-[[6-(3-amino-5-chloroanilino)-9-propan-2-ylpurin-2-yl]methyl]-3-methylbutan-1-ol;2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]methyl]butan-1-ol;2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]methyl]-3-methylbutan-1-ol;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]propan-2-one;(2R,6S)-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: CC(C)C(CO)Cc1nc(Nc2cc(N)cc(Cl)c2)c2ncn(C(C)C)c2n1.CC(C)C(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.CNC1C[C@@H]2O[C@](C)(C1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)CC4
• InChI: InChI=1S/C29H27N3O3.C24H19ClF3NO3.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;1-11(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;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+;;;;/m0..../s1
• InChIKey: IOKRKUTYOGNOGK-JDQNOABTSA-N
• XLogP: 24.12
• TPSA: 367.28 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 29
• Rotatable Bonds: 32
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2071.73
LogP ≤ 5	24.12
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(3-amino-5-chloroanilino)-9-propan-2-ylpurin-2-yl]methyl]-3-methylbutan-1-ol;2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]methyl]butan-1-ol;2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]methyl]-3-methylbutan-1-ol;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]propan-2-one;(2R,6S)-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 2-[[6-(3-amino-5-chloroanilino)-9-propan-2-ylpurin-2-yl]methyl]-3-methylbutan-1-ol;2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]methyl]butan-1-ol;2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]methyl]-3-methylbutan-1-ol;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]propan-2-one;(2R,6S)-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 158758967) is 2-[[6-(3-amino-5-chloroanilino)-9-propan-2-ylpurin-2-yl]methyl]-3-methylbutan-1-ol;2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]methyl]butan-1-ol;2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]methyl]-3-methylbutan-1-ol;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]propan-2-one;(2R,6S)-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 2-[[6-(3-amino-5-chloroanilino)-9-propan-2-ylpurin-2-yl]methyl]-3-methylbutan-1-ol;2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]methyl]butan-1-ol;2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]methyl]-3-methylbutan-1-ol;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]propan-2-one;(2R,6S)-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 2-[[6-(3-amino-5-chloroanilino)-9-propan-2-ylpurin-2-yl]methyl]-3-methylbutan-1-ol;2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]methyl]butan-1-ol;2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]methyl]-3-methylbutan-1-ol;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]propan-2-one;(2R,6S)-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 CC(C)C(CO)Cc1nc(Nc2cc(N)cc(Cl)c2)c2ncn(C(C)C)c2n1.CC(C)C(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.CNC1C[C@@H]2O[C@](C)(C1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)CC4.

What is the InChIKey of 2-[[6-(3-amino-5-chloroanilino)-9-propan-2-ylpurin-2-yl]methyl]-3-methylbutan-1-ol;2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]methyl]butan-1-ol;2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]methyl]-3-methylbutan-1-ol;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]propan-2-one;(2R,6S)-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 IOKRKUTYOGNOGK-JDQNOABTSA-N. The full InChI is InChI=1S/C29H27N3O3.C24H19ClF3NO3.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;1-11(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;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+;;;;/m0..../s1.

What are the key properties of 2-[[6-(3-amino-5-chloroanilino)-9-propan-2-ylpurin-2-yl]methyl]-3-methylbutan-1-ol;2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]methyl]butan-1-ol;2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]methyl]-3-methylbutan-1-ol;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]propan-2-one;(2R,6S)-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?

2-[[6-(3-amino-5-chloroanilino)-9-propan-2-ylpurin-2-yl]methyl]-3-methylbutan-1-ol;2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]methyl]butan-1-ol;2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]methyl]-3-methylbutan-1-ol;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]propan-2-one;(2R,6S)-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 2071.73 g/mol, XLogP of 24.12, 32 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-(3-amino-5-chloroanilino)-9-propan-2-ylpurin-2-yl]methyl]-3-methylbutan-1-ol;2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]methyl]butan-1-ol;2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]methyl]-3-methylbutan-1-ol;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]propan-2-one;(2R,6S)-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 158758967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).