2-[cyclohexyl(methyl)amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one

C18H21N5O — CID 135962829

IUPAC2-[cyclohexyl(methyl)amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one
SMILESCN(c1nc(-c2c[nH]c3ncccc23)cc(=O)[nH]1)C1CCCCC1
InChIInChI=1S/C18H21N5O/c1-23(12-6-3-2-4-7-12)18-21-15(10-16(24)22-18)14-11-20-17-13(14)8-5-9-19-17/h5,8-12H,2-4,6-7H2,1H3,(H,19,20)(H,21,22,24)
InChIKeyPEKZPFKQOUSXOP-UHFFFAOYSA-N
MW323.40 g/mol
LogP3.08
Rot. Bonds3

About 2-[cyclohexyl(methyl)amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one

2-[cyclohexyl(methyl)amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one (PubChem CID 135962829) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is 2-[cyclohexyl(methyl)amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[cyclohexyl(methyl)amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one
PubChem CID135962829
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC Name2-[cyclohexyl(methyl)amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one
SMILESCN(c1nc(-c2c[nH]c3ncccc23)cc(=O)[nH]1)C1CCCCC1
InChIInChI=1S/C18H21N5O/c1-23(12-6-3-2-4-7-12)18-21-15(10-16(24)22-18)14-11-20-17-13(14)8-5-9-19-17/h5,8-12H,2-4,6-7H2,1H3,(H,19,20)(H,21,22,24)
InChIKeyPEKZPFKQOUSXOP-UHFFFAOYSA-N
XLogP3.08
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexyl(methyl)amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[cyclohexyl(methyl)amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one (CID 135962829) is 2-[cyclohexyl(methyl)amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[cyclohexyl(methyl)amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[cyclohexyl(methyl)amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one is CN(c1nc(-c2c[nH]c3ncccc23)cc(=O)[nH]1)C1CCCCC1.
What is the InChIKey of 2-[cyclohexyl(methyl)amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one?
The InChIKey is PEKZPFKQOUSXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O/c1-23(12-6-3-2-4-7-12)18-21-15(10-16(24)22-18)14-11-20-17-13(14)8-5-9-19-17/h5,8-12H,2-4,6-7H2,1H3,(H,19,20)(H,21,22,24).
What are the key properties of 2-[cyclohexyl(methyl)amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one?
2-[cyclohexyl(methyl)amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one has a molecular weight of 323.40 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexyl(methyl)amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135962829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).