8-oct-1-yn-3-yl-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one

C24H24N6O — CID 18374805

IUPAC8-oct-1-yn-3-yl-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESC#CC(CCCCC)n1c(=O)ccc2cnc(Nc3ccc(-n4cccn4)cc3)nc21
InChIInChI=1S/C24H24N6O/c1-3-5-6-8-20(4-2)30-22(31)14-9-18-17-25-24(28-23(18)30)27-19-10-12-21(13-11-19)29-16-7-15-26-29/h2,7,9-17,20H,3,5-6,8H2,1H3,(H,25,27,28)
InChIKeyQXJNMZSHRNZTMA-UHFFFAOYSA-N
MW412.50 g/mol
LogP4.48
Rot. Bonds8

About 8-oct-1-yn-3-yl-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one

8-oct-1-yn-3-yl-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 18374805) has the molecular formula C24H24N6O and a molecular weight of 412.50 g/mol. Its IUPAC name is 8-oct-1-yn-3-yl-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-oct-1-yn-3-yl-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
PubChem CID18374805
Molecular FormulaC24H24N6O
Molecular Weight412.50 g/mol
Exact Mass412.20
IUPAC Name8-oct-1-yn-3-yl-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESC#CC(CCCCC)n1c(=O)ccc2cnc(Nc3ccc(-n4cccn4)cc3)nc21
InChIInChI=1S/C24H24N6O/c1-3-5-6-8-20(4-2)30-22(31)14-9-18-17-25-24(28-23(18)30)27-19-10-12-21(13-11-19)29-16-7-15-26-29/h2,7,9-17,20H,3,5-6,8H2,1H3,(H,25,27,28)
InChIKeyQXJNMZSHRNZTMA-UHFFFAOYSA-N
XLogP4.48
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

8-(1-phenylprop-2-ynyl)-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 18375109
8-(1-methoxypropan-2-yl)-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 18375039
8-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 18375336
8-[1-(4-phenylphenyl)ethyl]-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 18375257
8-[(3-ethyloxetan-3-yl)methyl]-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 18374873
8-cyclopentyl-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 18375032
8-[(3,5-dimethoxyphenyl)methyl]-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 18375244
8-(2-methylcyclohexyl)-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 18375231
8-(cyclohexylmethyl)-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 18374998
8-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 18374915
8-(oxolan-2-ylmethyl)-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 18374814
2-anilino-8-butylpyrido[2,3-d]pyrimidin-7-one
CID 5330228

Frequently Asked Questions

What is the IUPAC name of 8-oct-1-yn-3-yl-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-oct-1-yn-3-yl-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one (CID 18374805) is 8-oct-1-yn-3-yl-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-oct-1-yn-3-yl-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-oct-1-yn-3-yl-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one is C#CC(CCCCC)n1c(=O)ccc2cnc(Nc3ccc(-n4cccn4)cc3)nc21.
What is the InChIKey of 8-oct-1-yn-3-yl-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is QXJNMZSHRNZTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O/c1-3-5-6-8-20(4-2)30-22(31)14-9-18-17-25-24(28-23(18)30)27-19-10-12-21(13-11-19)29-16-7-15-26-29/h2,7,9-17,20H,3,5-6,8H2,1H3,(H,25,27,28).
What are the key properties of 8-oct-1-yn-3-yl-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
8-oct-1-yn-3-yl-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 412.50 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oct-1-yn-3-yl-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 18374805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).