2-[4-[2-[(5-chloro-2-oxo-1H-pyridin-3-yl)amino]-8-oxo-7H-purin-9-yl]cyclohexyl]acetonitrile

C18H18ClN7O2 — CID 71061828

IUPAC2-[4-[2-[(5-chloro-2-oxo-1H-pyridin-3-yl)amino]-8-oxo-7H-purin-9-yl]cyclohexyl]acetonitrile
SMILESN#CCC1CCC(n2c(=O)[nH]c3cnc(Nc4cc(Cl)c[nH]c4=O)nc32)CC1
InChIInChI=1S/C18H18ClN7O2/c19-11-7-13(16(27)21-8-11)23-17-22-9-14-15(25-17)26(18(28)24-14)12-3-1-10(2-4-12)5-6-20/h7-10,12H,1-5H2,(H,21,27)(H,24,28)(H,22,23,25)
InChIKeyJTWHNXDZIKHXJN-UHFFFAOYSA-N
MW399.84 g/mol
LogP2.85
Rot. Bonds4

About 2-[4-[2-[(5-chloro-2-oxo-1H-pyridin-3-yl)amino]-8-oxo-7H-purin-9-yl]cyclohexyl]acetonitrile

2-[4-[2-[(5-chloro-2-oxo-1H-pyridin-3-yl)amino]-8-oxo-7H-purin-9-yl]cyclohexyl]acetonitrile (PubChem CID 71061828) has the molecular formula C18H18ClN7O2 and a molecular weight of 399.84 g/mol. Its IUPAC name is 2-[4-[2-[(5-chloro-2-oxo-1H-pyridin-3-yl)amino]-8-oxo-7H-purin-9-yl]cyclohexyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[2-[(5-chloro-2-oxo-1H-pyridin-3-yl)amino]-8-oxo-7H-purin-9-yl]cyclohexyl]acetonitrile
PubChem CID71061828
Molecular FormulaC18H18ClN7O2
Molecular Weight399.84 g/mol
Exact Mass399.12
IUPAC Name2-[4-[2-[(5-chloro-2-oxo-1H-pyridin-3-yl)amino]-8-oxo-7H-purin-9-yl]cyclohexyl]acetonitrile
SMILESN#CCC1CCC(n2c(=O)[nH]c3cnc(Nc4cc(Cl)c[nH]c4=O)nc32)CC1
InChIInChI=1S/C18H18ClN7O2/c19-11-7-13(16(27)21-8-11)23-17-22-9-14-15(25-17)26(18(28)24-14)12-3-1-10(2-4-12)5-6-20/h7-10,12H,1-5H2,(H,21,27)(H,24,28)(H,22,23,25)
InChIKeyJTWHNXDZIKHXJN-UHFFFAOYSA-N
XLogP2.85
TPSA132.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.84
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(5-chloro-2-oxo-1H-pyridin-3-yl)amino]-8-oxo-7H-purin-9-yl]cyclohexyl]acetonitrile?
The IUPAC name of 2-[4-[2-[(5-chloro-2-oxo-1H-pyridin-3-yl)amino]-8-oxo-7H-purin-9-yl]cyclohexyl]acetonitrile (CID 71061828) is 2-[4-[2-[(5-chloro-2-oxo-1H-pyridin-3-yl)amino]-8-oxo-7H-purin-9-yl]cyclohexyl]acetonitrile.
What is the SMILES notation for 2-[4-[2-[(5-chloro-2-oxo-1H-pyridin-3-yl)amino]-8-oxo-7H-purin-9-yl]cyclohexyl]acetonitrile?
The canonical SMILES for 2-[4-[2-[(5-chloro-2-oxo-1H-pyridin-3-yl)amino]-8-oxo-7H-purin-9-yl]cyclohexyl]acetonitrile is N#CCC1CCC(n2c(=O)[nH]c3cnc(Nc4cc(Cl)c[nH]c4=O)nc32)CC1.
What is the InChIKey of 2-[4-[2-[(5-chloro-2-oxo-1H-pyridin-3-yl)amino]-8-oxo-7H-purin-9-yl]cyclohexyl]acetonitrile?
The InChIKey is JTWHNXDZIKHXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN7O2/c19-11-7-13(16(27)21-8-11)23-17-22-9-14-15(25-17)26(18(28)24-14)12-3-1-10(2-4-12)5-6-20/h7-10,12H,1-5H2,(H,21,27)(H,24,28)(H,22,23,25).
What are the key properties of 2-[4-[2-[(5-chloro-2-oxo-1H-pyridin-3-yl)amino]-8-oxo-7H-purin-9-yl]cyclohexyl]acetonitrile?
2-[4-[2-[(5-chloro-2-oxo-1H-pyridin-3-yl)amino]-8-oxo-7H-purin-9-yl]cyclohexyl]acetonitrile has a molecular weight of 399.84 g/mol, XLogP of 2.85, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(5-chloro-2-oxo-1H-pyridin-3-yl)amino]-8-oxo-7H-purin-9-yl]cyclohexyl]acetonitrile is sourced from PubChem (CID 71061828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).