3-methyl-5-[(5-methyl-1,3-thiazol-2-yl)amino]-7-(4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one

C22H22N6O2S — CID 87215233

IUPAC3-methyl-5-[(5-methyl-1,3-thiazol-2-yl)amino]-7-(4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one
SMILESCc1cnc(Nc2nc(-c3ccc(N4CCOCC4)cc3)cc3ncn(C)c(=O)c23)s1
InChIInChI=1S/C22H22N6O2S/c1-14-12-23-22(31-14)26-20-19-18(24-13-27(2)21(19)29)11-17(25-20)15-3-5-16(6-4-15)28-7-9-30-10-8-28/h3-6,11-13H,7-10H2,1-2H3,(H,23,25,26)
InChIKeyYBVNULOPVSOQAH-UHFFFAOYSA-N
MW434.53 g/mol
LogP3.34
Rot. Bonds4

About 3-methyl-5-[(5-methyl-1,3-thiazol-2-yl)amino]-7-(4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one

3-methyl-5-[(5-methyl-1,3-thiazol-2-yl)amino]-7-(4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one (PubChem CID 87215233) has the molecular formula C22H22N6O2S and a molecular weight of 434.53 g/mol. Its IUPAC name is 3-methyl-5-[(5-methyl-1,3-thiazol-2-yl)amino]-7-(4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-5-[(5-methyl-1,3-thiazol-2-yl)amino]-7-(4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one
PubChem CID87215233
Molecular FormulaC22H22N6O2S
Molecular Weight434.53 g/mol
Exact Mass434.15
IUPAC Name3-methyl-5-[(5-methyl-1,3-thiazol-2-yl)amino]-7-(4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one
SMILESCc1cnc(Nc2nc(-c3ccc(N4CCOCC4)cc3)cc3ncn(C)c(=O)c23)s1
InChIInChI=1S/C22H22N6O2S/c1-14-12-23-22(31-14)26-20-19-18(24-13-27(2)21(19)29)11-17(25-20)15-3-5-16(6-4-15)28-7-9-30-10-8-28/h3-6,11-13H,7-10H2,1-2H3,(H,23,25,26)
InChIKeyYBVNULOPVSOQAH-UHFFFAOYSA-N
XLogP3.34
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(5-methyl-1,3-thiazol-2-yl)amino]-7-(4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 3-methyl-5-[(5-methyl-1,3-thiazol-2-yl)amino]-7-(4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one (CID 87215233) is 3-methyl-5-[(5-methyl-1,3-thiazol-2-yl)amino]-7-(4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-methyl-5-[(5-methyl-1,3-thiazol-2-yl)amino]-7-(4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 3-methyl-5-[(5-methyl-1,3-thiazol-2-yl)amino]-7-(4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one is Cc1cnc(Nc2nc(-c3ccc(N4CCOCC4)cc3)cc3ncn(C)c(=O)c23)s1.
What is the InChIKey of 3-methyl-5-[(5-methyl-1,3-thiazol-2-yl)amino]-7-(4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is YBVNULOPVSOQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2S/c1-14-12-23-22(31-14)26-20-19-18(24-13-27(2)21(19)29)11-17(25-20)15-3-5-16(6-4-15)28-7-9-30-10-8-28/h3-6,11-13H,7-10H2,1-2H3,(H,23,25,26).
What are the key properties of 3-methyl-5-[(5-methyl-1,3-thiazol-2-yl)amino]-7-(4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one?
3-methyl-5-[(5-methyl-1,3-thiazol-2-yl)amino]-7-(4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 434.53 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(5-methyl-1,3-thiazol-2-yl)amino]-7-(4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 87215233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).