3-[(4-chlorophenyl)methyl]-5-(oxan-4-ylamino)-2-[4-(1,2-oxazol-3-yloxy)anilino]pyrido[2,3-d]pyrimidin-4-one

C28H25ClN6O4 — CID 156635978

IUPAC3-[(4-chlorophenyl)methyl]-5-(oxan-4-ylamino)-2-[4-(1,2-oxazol-3-yloxy)anilino]pyrido[2,3-d]pyrimidin-4-one
SMILESO=c1c2c(NC3CCOCC3)ccnc2nc(Nc2ccc(Oc3ccon3)cc2)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C28H25ClN6O4/c29-19-3-1-18(2-4-19)17-35-27(36)25-23(31-21-10-14-37-15-11-21)9-13-30-26(25)33-28(35)32-20-5-7-22(8-6-20)39-24-12-16-38-34-24/h1-9,12-13,16,21H,10-11,14-15,17H2,(H2,30,31,32,33)
InChIKeyNLNVRKIWSGOMMP-UHFFFAOYSA-N
MW545.00 g/mol
LogP5.61
Rot. Bonds8

About 3-[(4-chlorophenyl)methyl]-5-(oxan-4-ylamino)-2-[4-(1,2-oxazol-3-yloxy)anilino]pyrido[2,3-d]pyrimidin-4-one

3-[(4-chlorophenyl)methyl]-5-(oxan-4-ylamino)-2-[4-(1,2-oxazol-3-yloxy)anilino]pyrido[2,3-d]pyrimidin-4-one (PubChem CID 156635978) has the molecular formula C28H25ClN6O4 and a molecular weight of 545.00 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-5-(oxan-4-ylamino)-2-[4-(1,2-oxazol-3-yloxy)anilino]pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-5-(oxan-4-ylamino)-2-[4-(1,2-oxazol-3-yloxy)anilino]pyrido[2,3-d]pyrimidin-4-one
PubChem CID156635978
Molecular FormulaC28H25ClN6O4
Molecular Weight545.00 g/mol
Exact Mass544.16
IUPAC Name3-[(4-chlorophenyl)methyl]-5-(oxan-4-ylamino)-2-[4-(1,2-oxazol-3-yloxy)anilino]pyrido[2,3-d]pyrimidin-4-one
SMILESO=c1c2c(NC3CCOCC3)ccnc2nc(Nc2ccc(Oc3ccon3)cc2)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C28H25ClN6O4/c29-19-3-1-18(2-4-19)17-35-27(36)25-23(31-21-10-14-37-15-11-21)9-13-30-26(25)33-28(35)32-20-5-7-22(8-6-20)39-24-12-16-38-34-24/h1-9,12-13,16,21H,10-11,14-15,17H2,(H2,30,31,32,33)
InChIKeyNLNVRKIWSGOMMP-UHFFFAOYSA-N
XLogP5.61
TPSA116.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.00
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-5-(oxan-4-ylamino)-2-[4-(1,2-oxazol-3-yloxy)anilino]pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-5-(oxan-4-ylamino)-2-[4-(1,2-oxazol-3-yloxy)anilino]pyrido[2,3-d]pyrimidin-4-one (CID 156635978) is 3-[(4-chlorophenyl)methyl]-5-(oxan-4-ylamino)-2-[4-(1,2-oxazol-3-yloxy)anilino]pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-5-(oxan-4-ylamino)-2-[4-(1,2-oxazol-3-yloxy)anilino]pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-5-(oxan-4-ylamino)-2-[4-(1,2-oxazol-3-yloxy)anilino]pyrido[2,3-d]pyrimidin-4-one is O=c1c2c(NC3CCOCC3)ccnc2nc(Nc2ccc(Oc3ccon3)cc2)n1Cc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-5-(oxan-4-ylamino)-2-[4-(1,2-oxazol-3-yloxy)anilino]pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is NLNVRKIWSGOMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN6O4/c29-19-3-1-18(2-4-19)17-35-27(36)25-23(31-21-10-14-37-15-11-21)9-13-30-26(25)33-28(35)32-20-5-7-22(8-6-20)39-24-12-16-38-34-24/h1-9,12-13,16,21H,10-11,14-15,17H2,(H2,30,31,32,33).
What are the key properties of 3-[(4-chlorophenyl)methyl]-5-(oxan-4-ylamino)-2-[4-(1,2-oxazol-3-yloxy)anilino]pyrido[2,3-d]pyrimidin-4-one?
3-[(4-chlorophenyl)methyl]-5-(oxan-4-ylamino)-2-[4-(1,2-oxazol-3-yloxy)anilino]pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 545.00 g/mol, XLogP of 5.61, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-5-(oxan-4-ylamino)-2-[4-(1,2-oxazol-3-yloxy)anilino]pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 156635978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).