7-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one

C22H27N5O5S — CID 50924121

IUPAC7-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2cc3ncn(C)c(=O)c3c(NC(C)C)n2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C22H27N5O5S/c1-14(2)24-21-20-17(23-13-26(3)22(20)28)12-16(25-21)15-5-6-18(31-4)19(11-15)33(29,30)27-7-9-32-10-8-27/h5-6,11-14H,7-10H2,1-4H3,(H,24,25)
InChIKeySQUGPOVWBWKUTB-UHFFFAOYSA-N
MW473.56 g/mol
LogP1.85
Rot. Bonds6

About 7-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one

7-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one (PubChem CID 50924121) has the molecular formula C22H27N5O5S and a molecular weight of 473.56 g/mol. Its IUPAC name is 7-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
PubChem CID50924121
Molecular FormulaC22H27N5O5S
Molecular Weight473.56 g/mol
Exact Mass473.17
IUPAC Name7-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2cc3ncn(C)c(=O)c3c(NC(C)C)n2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C22H27N5O5S/c1-14(2)24-21-20-17(23-13-26(3)22(20)28)12-16(25-21)15-5-6-18(31-4)19(11-15)33(29,30)27-7-9-32-10-8-27/h5-6,11-14H,7-10H2,1-4H3,(H,24,25)
InChIKeySQUGPOVWBWKUTB-UHFFFAOYSA-N
XLogP1.85
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 7-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one (CID 50924121) is 7-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 7-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one is COc1ccc(-c2cc3ncn(C)c(=O)c3c(NC(C)C)n2)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of 7-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is SQUGPOVWBWKUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O5S/c1-14(2)24-21-20-17(23-13-26(3)22(20)28)12-16(25-21)15-5-6-18(31-4)19(11-15)33(29,30)27-7-9-32-10-8-27/h5-6,11-14H,7-10H2,1-4H3,(H,24,25).
What are the key properties of 7-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one?
7-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 473.56 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-3-methyl-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 50924121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).