8-[(3-phenoxyphenyl)methyl]-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one

C29H22N6O2 — CID 18375307

IUPAC8-[(3-phenoxyphenyl)methyl]-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESO=c1ccc2cnc(Nc3ccc(-n4cccn4)cc3)nc2n1Cc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C29H22N6O2/c36-27-15-10-22-19-30-29(32-23-11-13-24(14-12-23)35-17-5-16-31-35)33-28(22)34(27)20-21-6-4-9-26(18-21)37-25-7-2-1-3-8-25/h1-19H,20H2,(H,30,32,33)
InChIKeyMNPNMJOGKSBKLP-UHFFFAOYSA-N
MW486.54 g/mol
LogP5.56
Rot. Bonds7

About 8-[(3-phenoxyphenyl)methyl]-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one

8-[(3-phenoxyphenyl)methyl]-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 18375307) has the molecular formula C29H22N6O2 and a molecular weight of 486.54 g/mol. Its IUPAC name is 8-[(3-phenoxyphenyl)methyl]-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-[(3-phenoxyphenyl)methyl]-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
PubChem CID18375307
Molecular FormulaC29H22N6O2
Molecular Weight486.54 g/mol
Exact Mass486.18
IUPAC Name8-[(3-phenoxyphenyl)methyl]-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESO=c1ccc2cnc(Nc3ccc(-n4cccn4)cc3)nc2n1Cc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C29H22N6O2/c36-27-15-10-22-19-30-29(32-23-11-13-24(14-12-23)35-17-5-16-31-35)33-28(22)34(27)20-21-6-4-9-26(18-21)37-25-7-2-1-3-8-25/h1-19H,20H2,(H,30,32,33)
InChIKeyMNPNMJOGKSBKLP-UHFFFAOYSA-N
XLogP5.56
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.54
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[(3-phenoxyphenyl)methyl]-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-[(3-phenoxyphenyl)methyl]-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one (CID 18375307) is 8-[(3-phenoxyphenyl)methyl]-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-[(3-phenoxyphenyl)methyl]-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-[(3-phenoxyphenyl)methyl]-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one is O=c1ccc2cnc(Nc3ccc(-n4cccn4)cc3)nc2n1Cc1cccc(Oc2ccccc2)c1.
What is the InChIKey of 8-[(3-phenoxyphenyl)methyl]-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is MNPNMJOGKSBKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N6O2/c36-27-15-10-22-19-30-29(32-23-11-13-24(14-12-23)35-17-5-16-31-35)33-28(22)34(27)20-21-6-4-9-26(18-21)37-25-7-2-1-3-8-25/h1-19H,20H2,(H,30,32,33).
What are the key properties of 8-[(3-phenoxyphenyl)methyl]-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
8-[(3-phenoxyphenyl)methyl]-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 486.54 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3-phenoxyphenyl)methyl]-2-(4-pyrazol-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 18375307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).