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

C25H29N5O3 — CID 18375092

IUPAC1-[4-[(8-cyclohexyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ccc(Nc3ncc4ccc(=O)n(C5CCCCC5)c4n3)cc2)CC1
InChIInChI=1S/C25H29N5O3/c31-22-11-6-18-16-26-25(28-23(18)30(22)21-4-2-1-3-5-21)27-19-7-9-20(10-8-19)29-14-12-17(13-15-29)24(32)33/h6-11,16-17,21H,1-5,12-15H2,(H,32,33)(H,26,27,28)
InChIKeyZXPYBDGWSGJNRH-UHFFFAOYSA-N
MW447.54 g/mol
LogP4.34
Rot. Bonds5

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

1-[4-[(8-cyclohexyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]piperidine-4-carboxylic acid (PubChem CID 18375092) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is 1-[4-[(8-cyclohexyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[(8-cyclohexyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]piperidine-4-carboxylic acid
PubChem CID18375092
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Name1-[4-[(8-cyclohexyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ccc(Nc3ncc4ccc(=O)n(C5CCCCC5)c4n3)cc2)CC1
InChIInChI=1S/C25H29N5O3/c31-22-11-6-18-16-26-25(28-23(18)30(22)21-4-2-1-3-5-21)27-19-7-9-20(10-8-19)29-14-12-17(13-15-29)24(32)33/h6-11,16-17,21H,1-5,12-15H2,(H,32,33)(H,26,27,28)
InChIKeyZXPYBDGWSGJNRH-UHFFFAOYSA-N
XLogP4.34
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 1-[4-[(8-cyclohexyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

8-cyclopentyl-2-(4-morpholin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 5330331
8-(4-methylcyclohexyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 18374881
8-cyclopentyl-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 18375032
1-cyclopentyl-7-[4-(3-hydroxypiperidin-1-yl)anilino]pyrimido[4,5-d]pyrimidin-2-one
CID 68860000
8-cyclohexyl-2-(cyclohexylamino)pyrido[2,3-d]pyrimidin-7-one
CID 18375181
8-cyclopentyl-2-[4-(3-hydroxypyrrolidin-1-yl)anilino]-5-methylpyrido[2,3-d]pyrimidin-7-one
CID 5330345
8-benzhydryl-2-(4-piperidin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 18374944
8-cyclohexyl-2-(3-piperidin-1-ylpropylamino)pyrido[2,3-d]pyrimidin-7-one
CID 18375238
8-cyclopentyl-2-[4-(4-prop-2-ynylpiperazin-1-yl)anilino]pteridin-7-one
CID 170695290
8-(2-adamantyl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 151718666
8-cyclopentyl-6-fluoro-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;hydrochloride
CID 134135542
8-(2-bicyclo[2.2.1]heptanyl)-2-[4-[4-(3-hydroxypropyl)piperidin-1-yl]anilino]pyrido[2,3-d]pyrimidin-7-one
CID 5330258

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(8-cyclohexyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-[(8-cyclohexyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]piperidine-4-carboxylic acid (CID 18375092) is 1-[4-[(8-cyclohexyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-[(8-cyclohexyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-[(8-cyclohexyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(c2ccc(Nc3ncc4ccc(=O)n(C5CCCCC5)c4n3)cc2)CC1.
What is the InChIKey of 1-[4-[(8-cyclohexyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]piperidine-4-carboxylic acid?
The InChIKey is ZXPYBDGWSGJNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c31-22-11-6-18-16-26-25(28-23(18)30(22)21-4-2-1-3-5-21)27-19-7-9-20(10-8-19)29-14-12-17(13-15-29)24(32)33/h6-11,16-17,21H,1-5,12-15H2,(H,32,33)(H,26,27,28).
What are the key properties of 1-[4-[(8-cyclohexyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]piperidine-4-carboxylic acid?
1-[4-[(8-cyclohexyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]piperidine-4-carboxylic acid has a molecular weight of 447.54 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(8-cyclohexyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 18375092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).