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

C84H99Cl3F3N17O6 — CID 160916597

IUPAC2-[[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
SMILESCC(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
InChIInChI=1S/C24H19ClF3NO3.C20H27ClN6O.C20H26ClN5O.C20H27N5O/c1-2-23(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/h3-10,13-14H,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)
InChIKeySRMDZLAJIOVCMT-UHFFFAOYSA-N
MW1606.18 g/mol
LogP18.88
Rot. Bonds30

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

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 (PubChem CID 160916597) has the molecular formula C84H99Cl3F3N17O6 and a molecular weight of 1606.18 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.

Molecular Properties

Compound Name2-[[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
PubChem CID160916597
Molecular FormulaC84H99Cl3F3N17O6
Molecular Weight1606.18 g/mol
Exact Mass1603.70
IUPAC Name2-[[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
SMILESCC(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
InChIInChI=1S/C24H19ClF3NO3.C20H27ClN6O.C20H26ClN5O.C20H27N5O/c1-2-23(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/h3-10,13-14H,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)
InChIKeySRMDZLAJIOVCMT-UHFFFAOYSA-N
XLogP18.88
TPSA309.86 Ų
H-Bond Donors7
H-Bond Acceptors23
Rotatable Bonds30
Heavy Atoms113
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001606.18
LogP ≤ 518.88
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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?
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 (CID 160916597) 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.
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?
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 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.
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?
The InChIKey is SRMDZLAJIOVCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3NO3.C20H27ClN6O.C20H26ClN5O.C20H27N5O/c1-2-23(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/h3-10,13-14H,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).
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?
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 has a molecular weight of 1606.18 g/mol, XLogP of 18.88, 30 rotatable bonds, 7 hydrogen bond donors, and 23 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 is sourced from PubChem (CID 160916597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).