3,5-difluoro-4-[[2-[[(1R)-3-hydroxycyclohexyl]amino]-9-methylpurin-8-yl]amino]benzonitrile

C19H19F2N7O — CID 146587084

IUPAC3,5-difluoro-4-[[2-[[(1R)-3-hydroxycyclohexyl]amino]-9-methylpurin-8-yl]amino]benzonitrile
SMILESCn1c(Nc2c(F)cc(C#N)cc2F)nc2cnc(N[C@@H]3CCCC(O)C3)nc21
InChIInChI=1S/C19H19F2N7O/c1-28-17-15(9-23-18(27-17)24-11-3-2-4-12(29)7-11)25-19(28)26-16-13(20)5-10(8-22)6-14(16)21/h5-6,9,11-12,29H,2-4,7H2,1H3,(H,25,26)(H,23,24,27)/t11-,12?/m1/s1
InChIKeyKGRSXMKKPBVXGO-JHJMLUEUSA-N
MW399.41 g/mol
LogP2.97
Rot. Bonds4

About 3,5-difluoro-4-[[2-[[(1R)-3-hydroxycyclohexyl]amino]-9-methylpurin-8-yl]amino]benzonitrile

3,5-difluoro-4-[[2-[[(1R)-3-hydroxycyclohexyl]amino]-9-methylpurin-8-yl]amino]benzonitrile (PubChem CID 146587084) has the molecular formula C19H19F2N7O and a molecular weight of 399.41 g/mol. Its IUPAC name is 3,5-difluoro-4-[[2-[[(1R)-3-hydroxycyclohexyl]amino]-9-methylpurin-8-yl]amino]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[[2-[[(1R)-3-hydroxycyclohexyl]amino]-9-methylpurin-8-yl]amino]benzonitrile
PubChem CID146587084
Molecular FormulaC19H19F2N7O
Molecular Weight399.41 g/mol
Exact Mass399.16
IUPAC Name3,5-difluoro-4-[[2-[[(1R)-3-hydroxycyclohexyl]amino]-9-methylpurin-8-yl]amino]benzonitrile
SMILESCn1c(Nc2c(F)cc(C#N)cc2F)nc2cnc(N[C@@H]3CCCC(O)C3)nc21
InChIInChI=1S/C19H19F2N7O/c1-28-17-15(9-23-18(27-17)24-11-3-2-4-12(29)7-11)25-19(28)26-16-13(20)5-10(8-22)6-14(16)21/h5-6,9,11-12,29H,2-4,7H2,1H3,(H,25,26)(H,23,24,27)/t11-,12?/m1/s1
InChIKeyKGRSXMKKPBVXGO-JHJMLUEUSA-N
XLogP2.97
TPSA111.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[[2-[[(1R)-3-hydroxycyclohexyl]amino]-9-methylpurin-8-yl]amino]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[[2-[[(1R)-3-hydroxycyclohexyl]amino]-9-methylpurin-8-yl]amino]benzonitrile (CID 146587084) is 3,5-difluoro-4-[[2-[[(1R)-3-hydroxycyclohexyl]amino]-9-methylpurin-8-yl]amino]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[[2-[[(1R)-3-hydroxycyclohexyl]amino]-9-methylpurin-8-yl]amino]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[[2-[[(1R)-3-hydroxycyclohexyl]amino]-9-methylpurin-8-yl]amino]benzonitrile is Cn1c(Nc2c(F)cc(C#N)cc2F)nc2cnc(N[C@@H]3CCCC(O)C3)nc21.
What is the InChIKey of 3,5-difluoro-4-[[2-[[(1R)-3-hydroxycyclohexyl]amino]-9-methylpurin-8-yl]amino]benzonitrile?
The InChIKey is KGRSXMKKPBVXGO-JHJMLUEUSA-N. The full InChI is InChI=1S/C19H19F2N7O/c1-28-17-15(9-23-18(27-17)24-11-3-2-4-12(29)7-11)25-19(28)26-16-13(20)5-10(8-22)6-14(16)21/h5-6,9,11-12,29H,2-4,7H2,1H3,(H,25,26)(H,23,24,27)/t11-,12?/m1/s1.
What are the key properties of 3,5-difluoro-4-[[2-[[(1R)-3-hydroxycyclohexyl]amino]-9-methylpurin-8-yl]amino]benzonitrile?
3,5-difluoro-4-[[2-[[(1R)-3-hydroxycyclohexyl]amino]-9-methylpurin-8-yl]amino]benzonitrile has a molecular weight of 399.41 g/mol, XLogP of 2.97, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[[2-[[(1R)-3-hydroxycyclohexyl]amino]-9-methylpurin-8-yl]amino]benzonitrile is sourced from PubChem (CID 146587084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).