3-benzyl-3-azabicyclo[3.1.0]hexan-6-amine;4-N-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)-6-N-(3,4-difluorophenyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4,6-diamine;3-benzyl-N-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine;4,6-dichloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidine;N-(2,4-difluorophenyl)formamide

C76H79Cl3F4N20O — CID 158817198

IUPAC3-benzyl-3-azabicyclo[3.1.0]hexan-6-amine;4-N-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)-6-N-(3,4-difluorophenyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4,6-diamine;3-benzyl-N-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine;4,6-dichloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidine;N-(2,4-difluorophenyl)formamide
SMILESCc1cc(C)n(-c2nc(Cl)cc(Cl)n2)n1.Cc1cc(C)n(-c2nc(Cl)cc(NC3C4CN(Cc5ccccc5)CC43)n2)n1.Cc1cc(C)n(-c2nc(Nc3ccc(F)c(F)c3)cc(NC3C4CN(Cc5ccccc5)CC43)n2)n1.NC1C2CN(Cc3ccccc3)CC12.O=CNc1ccc(F)cc1F
InChIInChI=1S/C27H27F2N7.C21H23ClN6.C12H16N2.C9H8Cl2N4.C7H5F2NO/c1-16-10-17(2)36(34-16)27-32-24(30-19-8-9-22(28)23(29)11-19)12-25(33-27)31-26-20-14-35(15-21(20)26)13-18-6-4-3-5-7-18;1-13-8-14(2)28(26-13)21-23-18(22)9-19(25-21)24-20-16-11-27(12-17(16)20)10-15-6-4-3-5-7-15;13-12-10-7-14(8-11(10)12)6-9-4-2-1-3-5-9;1-5-3-6(2)15(14-5)9-12-7(10)4-8(11)13-9;8-5-1-2-7(10-4-11)6(9)3-5/h3-12,20-21,26H,13-15H2,1-2H3,(H2,30,31,32,33);3-9,16-17,20H,10-12H2,1-2H3,(H,23,24,25);1-5,10-12H,6-8,13H2;3-4H,1-2H3;1-4H,(H,10,11)
InChIKeyIVKKBVIZVYDKBX-UHFFFAOYSA-N
MW1470.96 g/mol
LogP13.51
Rot. Bonds17

About 3-benzyl-3-azabicyclo[3.1.0]hexan-6-amine;4-N-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)-6-N-(3,4-difluorophenyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4,6-diamine;3-benzyl-N-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine;4,6-dichloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidine;N-(2,4-difluorophenyl)formamide

3-benzyl-3-azabicyclo[3.1.0]hexan-6-amine;4-N-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)-6-N-(3,4-difluorophenyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4,6-diamine;3-benzyl-N-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine;4,6-dichloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidine;N-(2,4-difluorophenyl)formamide (PubChem CID 158817198) has the molecular formula C76H79Cl3F4N20O and a molecular weight of 1470.96 g/mol. Its IUPAC name is 3-benzyl-3-azabicyclo[3.1.0]hexan-6-amine;4-N-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)-6-N-(3,4-difluorophenyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4,6-diamine;3-benzyl-N-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine;4,6-dichloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidine;N-(2,4-difluorophenyl)formamide.

Molecular Properties

Compound Name3-benzyl-3-azabicyclo[3.1.0]hexan-6-amine;4-N-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)-6-N-(3,4-difluorophenyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4,6-diamine;3-benzyl-N-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine;4,6-dichloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidine;N-(2,4-difluorophenyl)formamide
PubChem CID158817198
Molecular FormulaC76H79Cl3F4N20O
Molecular Weight1470.96 g/mol
Exact Mass1468.57
IUPAC Name3-benzyl-3-azabicyclo[3.1.0]hexan-6-amine;4-N-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)-6-N-(3,4-difluorophenyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4,6-diamine;3-benzyl-N-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine;4,6-dichloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidine;N-(2,4-difluorophenyl)formamide
SMILESCc1cc(C)n(-c2nc(Cl)cc(Cl)n2)n1.Cc1cc(C)n(-c2nc(Cl)cc(NC3C4CN(Cc5ccccc5)CC43)n2)n1.Cc1cc(C)n(-c2nc(Nc3ccc(F)c(F)c3)cc(NC3C4CN(Cc5ccccc5)CC43)n2)n1.NC1C2CN(Cc3ccccc3)CC12.O=CNc1ccc(F)cc1F
InChIInChI=1S/C27H27F2N7.C21H23ClN6.C12H16N2.C9H8Cl2N4.C7H5F2NO/c1-16-10-17(2)36(34-16)27-32-24(30-19-8-9-22(28)23(29)11-19)12-25(33-27)31-26-20-14-35(15-21(20)26)13-18-6-4-3-5-7-18;1-13-8-14(2)28(26-13)21-23-18(22)9-19(25-21)24-20-16-11-27(12-17(16)20)10-15-6-4-3-5-7-15;13-12-10-7-14(8-11(10)12)6-9-4-2-1-3-5-9;1-5-3-6(2)15(14-5)9-12-7(10)4-8(11)13-9;8-5-1-2-7(10-4-11)6(9)3-5/h3-12,20-21,26H,13-15H2,1-2H3,(H2,30,31,32,33);3-9,16-17,20H,10-12H2,1-2H3,(H,23,24,25);1-5,10-12H,6-8,13H2;3-4H,1-2H3;1-4H,(H,10,11)
InChIKeyIVKKBVIZVYDKBX-UHFFFAOYSA-N
XLogP13.51
TPSA231.73 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds17
Heavy Atoms104
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001470.96
LogP ≤ 513.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 3-benzyl-3-azabicyclo[3.1.0]hexan-6-amine;4-N-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)-6-N-(3,4-difluorophenyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4,6-diamine;3-benzyl-N-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine;4,6-dichloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidine;N-(2,4-difluorophenyl)formamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-3-azabicyclo[3.1.0]hexan-6-amine;4-N-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)-6-N-(3,4-difluorophenyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4,6-diamine;3-benzyl-N-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine;4,6-dichloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidine;N-(2,4-difluorophenyl)formamide?
The IUPAC name of 3-benzyl-3-azabicyclo[3.1.0]hexan-6-amine;4-N-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)-6-N-(3,4-difluorophenyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4,6-diamine;3-benzyl-N-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine;4,6-dichloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidine;N-(2,4-difluorophenyl)formamide (CID 158817198) is 3-benzyl-3-azabicyclo[3.1.0]hexan-6-amine;4-N-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)-6-N-(3,4-difluorophenyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4,6-diamine;3-benzyl-N-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine;4,6-dichloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidine;N-(2,4-difluorophenyl)formamide.
What is the SMILES notation for 3-benzyl-3-azabicyclo[3.1.0]hexan-6-amine;4-N-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)-6-N-(3,4-difluorophenyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4,6-diamine;3-benzyl-N-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine;4,6-dichloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidine;N-(2,4-difluorophenyl)formamide?
The canonical SMILES for 3-benzyl-3-azabicyclo[3.1.0]hexan-6-amine;4-N-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)-6-N-(3,4-difluorophenyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4,6-diamine;3-benzyl-N-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine;4,6-dichloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidine;N-(2,4-difluorophenyl)formamide is Cc1cc(C)n(-c2nc(Cl)cc(Cl)n2)n1.Cc1cc(C)n(-c2nc(Cl)cc(NC3C4CN(Cc5ccccc5)CC43)n2)n1.Cc1cc(C)n(-c2nc(Nc3ccc(F)c(F)c3)cc(NC3C4CN(Cc5ccccc5)CC43)n2)n1.NC1C2CN(Cc3ccccc3)CC12.O=CNc1ccc(F)cc1F.
What is the InChIKey of 3-benzyl-3-azabicyclo[3.1.0]hexan-6-amine;4-N-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)-6-N-(3,4-difluorophenyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4,6-diamine;3-benzyl-N-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine;4,6-dichloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidine;N-(2,4-difluorophenyl)formamide?
The InChIKey is IVKKBVIZVYDKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N7.C21H23ClN6.C12H16N2.C9H8Cl2N4.C7H5F2NO/c1-16-10-17(2)36(34-16)27-32-24(30-19-8-9-22(28)23(29)11-19)12-25(33-27)31-26-20-14-35(15-21(20)26)13-18-6-4-3-5-7-18;1-13-8-14(2)28(26-13)21-23-18(22)9-19(25-21)24-20-16-11-27(12-17(16)20)10-15-6-4-3-5-7-15;13-12-10-7-14(8-11(10)12)6-9-4-2-1-3-5-9;1-5-3-6(2)15(14-5)9-12-7(10)4-8(11)13-9;8-5-1-2-7(10-4-11)6(9)3-5/h3-12,20-21,26H,13-15H2,1-2H3,(H2,30,31,32,33);3-9,16-17,20H,10-12H2,1-2H3,(H,23,24,25);1-5,10-12H,6-8,13H2;3-4H,1-2H3;1-4H,(H,10,11).
What are the key properties of 3-benzyl-3-azabicyclo[3.1.0]hexan-6-amine;4-N-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)-6-N-(3,4-difluorophenyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4,6-diamine;3-benzyl-N-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine;4,6-dichloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidine;N-(2,4-difluorophenyl)formamide?
3-benzyl-3-azabicyclo[3.1.0]hexan-6-amine;4-N-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)-6-N-(3,4-difluorophenyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4,6-diamine;3-benzyl-N-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine;4,6-dichloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidine;N-(2,4-difluorophenyl)formamide has a molecular weight of 1470.96 g/mol, XLogP of 13.51, 17 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-3-azabicyclo[3.1.0]hexan-6-amine;4-N-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)-6-N-(3,4-difluorophenyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-4,6-diamine;3-benzyl-N-[6-chloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-amine;4,6-dichloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidine;N-(2,4-difluorophenyl)formamide is sourced from PubChem (CID 158817198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).