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

C22H22N6O2S — CID 66958977

IUPAC3-methyl-7-(4-morpholin-4-ylphenyl)-5-(1,3-thiazol-2-ylmethylamino)pyrido[4,3-d]pyrimidin-4-one
SMILESCn1cnc2cc(-c3ccc(N4CCOCC4)cc3)nc(NCc3nccs3)c2c1=O
InChIInChI=1S/C22H22N6O2S/c1-27-14-25-18-12-17(15-2-4-16(5-3-15)28-7-9-30-10-8-28)26-21(20(18)22(27)29)24-13-19-23-6-11-31-19/h2-6,11-12,14H,7-10,13H2,1H3,(H,24,26)
InChIKeyFBZZYVKNUTVOGZ-UHFFFAOYSA-N
MW434.53 g/mol
LogP2.90
Rot. Bonds5

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

3-methyl-7-(4-morpholin-4-ylphenyl)-5-(1,3-thiazol-2-ylmethylamino)pyrido[4,3-d]pyrimidin-4-one (PubChem CID 66958977) has the molecular formula C22H22N6O2S and a molecular weight of 434.53 g/mol. Its IUPAC name is 3-methyl-7-(4-morpholin-4-ylphenyl)-5-(1,3-thiazol-2-ylmethylamino)pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-7-(4-morpholin-4-ylphenyl)-5-(1,3-thiazol-2-ylmethylamino)pyrido[4,3-d]pyrimidin-4-one
PubChem CID66958977
Molecular FormulaC22H22N6O2S
Molecular Weight434.53 g/mol
Exact Mass434.15
IUPAC Name3-methyl-7-(4-morpholin-4-ylphenyl)-5-(1,3-thiazol-2-ylmethylamino)pyrido[4,3-d]pyrimidin-4-one
SMILESCn1cnc2cc(-c3ccc(N4CCOCC4)cc3)nc(NCc3nccs3)c2c1=O
InChIInChI=1S/C22H22N6O2S/c1-27-14-25-18-12-17(15-2-4-16(5-3-15)28-7-9-30-10-8-28)26-21(20(18)22(27)29)24-13-19-23-6-11-31-19/h2-6,11-12,14H,7-10,13H2,1H3,(H,24,26)
InChIKeyFBZZYVKNUTVOGZ-UHFFFAOYSA-N
XLogP2.90
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-(4-morpholin-4-ylphenyl)-5-(1,3-thiazol-2-ylmethylamino)pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 3-methyl-7-(4-morpholin-4-ylphenyl)-5-(1,3-thiazol-2-ylmethylamino)pyrido[4,3-d]pyrimidin-4-one (CID 66958977) is 3-methyl-7-(4-morpholin-4-ylphenyl)-5-(1,3-thiazol-2-ylmethylamino)pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-methyl-7-(4-morpholin-4-ylphenyl)-5-(1,3-thiazol-2-ylmethylamino)pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 3-methyl-7-(4-morpholin-4-ylphenyl)-5-(1,3-thiazol-2-ylmethylamino)pyrido[4,3-d]pyrimidin-4-one is Cn1cnc2cc(-c3ccc(N4CCOCC4)cc3)nc(NCc3nccs3)c2c1=O.
What is the InChIKey of 3-methyl-7-(4-morpholin-4-ylphenyl)-5-(1,3-thiazol-2-ylmethylamino)pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is FBZZYVKNUTVOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2S/c1-27-14-25-18-12-17(15-2-4-16(5-3-15)28-7-9-30-10-8-28)26-21(20(18)22(27)29)24-13-19-23-6-11-31-19/h2-6,11-12,14H,7-10,13H2,1H3,(H,24,26).
What are the key properties of 3-methyl-7-(4-morpholin-4-ylphenyl)-5-(1,3-thiazol-2-ylmethylamino)pyrido[4,3-d]pyrimidin-4-one?
3-methyl-7-(4-morpholin-4-ylphenyl)-5-(1,3-thiazol-2-ylmethylamino)pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 434.53 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-(4-morpholin-4-ylphenyl)-5-(1,3-thiazol-2-ylmethylamino)pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 66958977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).