6-[3,5-di(propan-2-yloxy)phenyl]-8-(2-methylpropyl)-2-(pyridin-4-ylamino)pyrido[2,3-d]pyrimidin-7-one

C28H33N5O3 — CID 22220188

IUPAC6-[3,5-di(propan-2-yloxy)phenyl]-8-(2-methylpropyl)-2-(pyridin-4-ylamino)pyrido[2,3-d]pyrimidin-7-one
SMILESCC(C)Cn1c(=O)c(-c2cc(OC(C)C)cc(OC(C)C)c2)cc2cnc(Nc3ccncc3)nc21
InChIInChI=1S/C28H33N5O3/c1-17(2)16-33-26-21(15-30-28(32-26)31-22-7-9-29-10-8-22)13-25(27(33)34)20-11-23(35-18(3)4)14-24(12-20)36-19(5)6/h7-15,17-19H,16H2,1-6H3,(H,29,30,31,32)
InChIKeyATQSQNCKYPAUBK-UHFFFAOYSA-N
MW487.60 g/mol
LogP5.83
Rot. Bonds9

About 6-[3,5-di(propan-2-yloxy)phenyl]-8-(2-methylpropyl)-2-(pyridin-4-ylamino)pyrido[2,3-d]pyrimidin-7-one

6-[3,5-di(propan-2-yloxy)phenyl]-8-(2-methylpropyl)-2-(pyridin-4-ylamino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 22220188) has the molecular formula C28H33N5O3 and a molecular weight of 487.60 g/mol. Its IUPAC name is 6-[3,5-di(propan-2-yloxy)phenyl]-8-(2-methylpropyl)-2-(pyridin-4-ylamino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[3,5-di(propan-2-yloxy)phenyl]-8-(2-methylpropyl)-2-(pyridin-4-ylamino)pyrido[2,3-d]pyrimidin-7-one
PubChem CID22220188
Molecular FormulaC28H33N5O3
Molecular Weight487.60 g/mol
Exact Mass487.26
IUPAC Name6-[3,5-di(propan-2-yloxy)phenyl]-8-(2-methylpropyl)-2-(pyridin-4-ylamino)pyrido[2,3-d]pyrimidin-7-one
SMILESCC(C)Cn1c(=O)c(-c2cc(OC(C)C)cc(OC(C)C)c2)cc2cnc(Nc3ccncc3)nc21
InChIInChI=1S/C28H33N5O3/c1-17(2)16-33-26-21(15-30-28(32-26)31-22-7-9-29-10-8-22)13-25(27(33)34)20-11-23(35-18(3)4)14-24(12-20)36-19(5)6/h7-15,17-19H,16H2,1-6H3,(H,29,30,31,32)
InChIKeyATQSQNCKYPAUBK-UHFFFAOYSA-N
XLogP5.83
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[3,5-di(propan-2-yloxy)phenyl]-8-(2-methylpropyl)-2-(pyridin-4-ylamino)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-[3,5-di(propan-2-yloxy)phenyl]-8-(2-methylpropyl)-2-(pyridin-4-ylamino)pyrido[2,3-d]pyrimidin-7-one (CID 22220188) is 6-[3,5-di(propan-2-yloxy)phenyl]-8-(2-methylpropyl)-2-(pyridin-4-ylamino)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-[3,5-di(propan-2-yloxy)phenyl]-8-(2-methylpropyl)-2-(pyridin-4-ylamino)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-[3,5-di(propan-2-yloxy)phenyl]-8-(2-methylpropyl)-2-(pyridin-4-ylamino)pyrido[2,3-d]pyrimidin-7-one is CC(C)Cn1c(=O)c(-c2cc(OC(C)C)cc(OC(C)C)c2)cc2cnc(Nc3ccncc3)nc21.
What is the InChIKey of 6-[3,5-di(propan-2-yloxy)phenyl]-8-(2-methylpropyl)-2-(pyridin-4-ylamino)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is ATQSQNCKYPAUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O3/c1-17(2)16-33-26-21(15-30-28(32-26)31-22-7-9-29-10-8-22)13-25(27(33)34)20-11-23(35-18(3)4)14-24(12-20)36-19(5)6/h7-15,17-19H,16H2,1-6H3,(H,29,30,31,32).
What are the key properties of 6-[3,5-di(propan-2-yloxy)phenyl]-8-(2-methylpropyl)-2-(pyridin-4-ylamino)pyrido[2,3-d]pyrimidin-7-one?
6-[3,5-di(propan-2-yloxy)phenyl]-8-(2-methylpropyl)-2-(pyridin-4-ylamino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 487.60 g/mol, XLogP of 5.83, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3,5-di(propan-2-yloxy)phenyl]-8-(2-methylpropyl)-2-(pyridin-4-ylamino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 22220188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).