4-[(8-cyclohexyl-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-1-methylpyrrole-2-carboxylic acid

C20H23N5O3 — CID 11523774

IUPAC4-[(8-cyclohexyl-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-1-methylpyrrole-2-carboxylic acid
SMILESCc1nc(Nc2cc(C(=O)O)n(C)c2)nc2c1ccc(=O)n2C1CCCCC1
InChIInChI=1S/C20H23N5O3/c1-12-15-8-9-17(26)25(14-6-4-3-5-7-14)18(15)23-20(21-12)22-13-10-16(19(27)28)24(2)11-13/h8-11,14H,3-7H2,1-2H3,(H,27,28)(H,21,22,23)
InChIKeyROLNTTQMRXRDNH-UHFFFAOYSA-N
MW381.44 g/mol
LogP3.39
Rot. Bonds4

About 4-[(8-cyclohexyl-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-1-methylpyrrole-2-carboxylic acid

4-[(8-cyclohexyl-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-1-methylpyrrole-2-carboxylic acid (PubChem CID 11523774) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is 4-[(8-cyclohexyl-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-1-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(8-cyclohexyl-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-1-methylpyrrole-2-carboxylic acid
PubChem CID11523774
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name4-[(8-cyclohexyl-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-1-methylpyrrole-2-carboxylic acid
SMILESCc1nc(Nc2cc(C(=O)O)n(C)c2)nc2c1ccc(=O)n2C1CCCCC1
InChIInChI=1S/C20H23N5O3/c1-12-15-8-9-17(26)25(14-6-4-3-5-7-14)18(15)23-20(21-12)22-13-10-16(19(27)28)24(2)11-13/h8-11,14H,3-7H2,1-2H3,(H,27,28)(H,21,22,23)
InChIKeyROLNTTQMRXRDNH-UHFFFAOYSA-N
XLogP3.39
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(8-cyclohexyl-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-1-methylpyrrole-2-carboxylic acid?
The IUPAC name of 4-[(8-cyclohexyl-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-1-methylpyrrole-2-carboxylic acid (CID 11523774) is 4-[(8-cyclohexyl-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-1-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[(8-cyclohexyl-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-1-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 4-[(8-cyclohexyl-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-1-methylpyrrole-2-carboxylic acid is Cc1nc(Nc2cc(C(=O)O)n(C)c2)nc2c1ccc(=O)n2C1CCCCC1.
What is the InChIKey of 4-[(8-cyclohexyl-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-1-methylpyrrole-2-carboxylic acid?
The InChIKey is ROLNTTQMRXRDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-12-15-8-9-17(26)25(14-6-4-3-5-7-14)18(15)23-20(21-12)22-13-10-16(19(27)28)24(2)11-13/h8-11,14H,3-7H2,1-2H3,(H,27,28)(H,21,22,23).
What are the key properties of 4-[(8-cyclohexyl-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-1-methylpyrrole-2-carboxylic acid?
4-[(8-cyclohexyl-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-1-methylpyrrole-2-carboxylic acid has a molecular weight of 381.44 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8-cyclohexyl-4-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-1-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 11523774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).