4-[[2-[[(3R)-1-benzylpiperidin-3-yl]amino]-9-methylpurin-8-yl]amino]-3-chloro-5-fluorobenzonitrile

C25H24ClFN8 — CID 138501965

IUPAC4-[[2-[[(3R)-1-benzylpiperidin-3-yl]amino]-9-methylpurin-8-yl]amino]-3-chloro-5-fluorobenzonitrile
SMILESCn1c(Nc2c(F)cc(C#N)cc2Cl)nc2cnc(N[C@@H]3CCCN(Cc4ccccc4)C3)nc21
InChIInChI=1S/C25H24ClFN8/c1-34-23-21(31-25(34)32-22-19(26)10-17(12-28)11-20(22)27)13-29-24(33-23)30-18-8-5-9-35(15-18)14-16-6-3-2-4-7-16/h2-4,6-7,10-11,13,18H,5,8-9,14-15H2,1H3,(H,31,32)(H,29,30,33)/t18-/m1/s1
InChIKeyKQSPIYQAVRTYGH-GOSISDBHSA-N
MW490.97 g/mol
LogP4.85
Rot. Bonds6

About 4-[[2-[[(3R)-1-benzylpiperidin-3-yl]amino]-9-methylpurin-8-yl]amino]-3-chloro-5-fluorobenzonitrile

4-[[2-[[(3R)-1-benzylpiperidin-3-yl]amino]-9-methylpurin-8-yl]amino]-3-chloro-5-fluorobenzonitrile (PubChem CID 138501965) has the molecular formula C25H24ClFN8 and a molecular weight of 490.97 g/mol. Its IUPAC name is 4-[[2-[[(3R)-1-benzylpiperidin-3-yl]amino]-9-methylpurin-8-yl]amino]-3-chloro-5-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[2-[[(3R)-1-benzylpiperidin-3-yl]amino]-9-methylpurin-8-yl]amino]-3-chloro-5-fluorobenzonitrile
PubChem CID138501965
Molecular FormulaC25H24ClFN8
Molecular Weight490.97 g/mol
Exact Mass490.18
IUPAC Name4-[[2-[[(3R)-1-benzylpiperidin-3-yl]amino]-9-methylpurin-8-yl]amino]-3-chloro-5-fluorobenzonitrile
SMILESCn1c(Nc2c(F)cc(C#N)cc2Cl)nc2cnc(N[C@@H]3CCCN(Cc4ccccc4)C3)nc21
InChIInChI=1S/C25H24ClFN8/c1-34-23-21(31-25(34)32-22-19(26)10-17(12-28)11-20(22)27)13-29-24(33-23)30-18-8-5-9-35(15-18)14-16-6-3-2-4-7-16/h2-4,6-7,10-11,13,18H,5,8-9,14-15H2,1H3,(H,31,32)(H,29,30,33)/t18-/m1/s1
InChIKeyKQSPIYQAVRTYGH-GOSISDBHSA-N
XLogP4.85
TPSA94.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.97
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[(3R)-1-benzylpiperidin-3-yl]amino]-9-methylpurin-8-yl]amino]-3-chloro-5-fluorobenzonitrile?
The IUPAC name of 4-[[2-[[(3R)-1-benzylpiperidin-3-yl]amino]-9-methylpurin-8-yl]amino]-3-chloro-5-fluorobenzonitrile (CID 138501965) is 4-[[2-[[(3R)-1-benzylpiperidin-3-yl]amino]-9-methylpurin-8-yl]amino]-3-chloro-5-fluorobenzonitrile.
What is the SMILES notation for 4-[[2-[[(3R)-1-benzylpiperidin-3-yl]amino]-9-methylpurin-8-yl]amino]-3-chloro-5-fluorobenzonitrile?
The canonical SMILES for 4-[[2-[[(3R)-1-benzylpiperidin-3-yl]amino]-9-methylpurin-8-yl]amino]-3-chloro-5-fluorobenzonitrile is Cn1c(Nc2c(F)cc(C#N)cc2Cl)nc2cnc(N[C@@H]3CCCN(Cc4ccccc4)C3)nc21.
What is the InChIKey of 4-[[2-[[(3R)-1-benzylpiperidin-3-yl]amino]-9-methylpurin-8-yl]amino]-3-chloro-5-fluorobenzonitrile?
The InChIKey is KQSPIYQAVRTYGH-GOSISDBHSA-N. The full InChI is InChI=1S/C25H24ClFN8/c1-34-23-21(31-25(34)32-22-19(26)10-17(12-28)11-20(22)27)13-29-24(33-23)30-18-8-5-9-35(15-18)14-16-6-3-2-4-7-16/h2-4,6-7,10-11,13,18H,5,8-9,14-15H2,1H3,(H,31,32)(H,29,30,33)/t18-/m1/s1.
What are the key properties of 4-[[2-[[(3R)-1-benzylpiperidin-3-yl]amino]-9-methylpurin-8-yl]amino]-3-chloro-5-fluorobenzonitrile?
4-[[2-[[(3R)-1-benzylpiperidin-3-yl]amino]-9-methylpurin-8-yl]amino]-3-chloro-5-fluorobenzonitrile has a molecular weight of 490.97 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[(3R)-1-benzylpiperidin-3-yl]amino]-9-methylpurin-8-yl]amino]-3-chloro-5-fluorobenzonitrile is sourced from PubChem (CID 138501965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).