7-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-3-methyl-5-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-4-one

C21H22F3N5O4S — CID 58092909

IUPAC7-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-3-methyl-5-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2cc3ncn(C)c(=O)c3c(NCC(F)(F)F)n2)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C21H22F3N5O4S/c1-28-12-26-15-10-14(27-19(18(15)20(28)30)25-11-21(22,23)24)13-5-6-16(33-2)17(9-13)34(31,32)29-7-3-4-8-29/h5-6,9-10,12H,3-4,7-8,11H2,1-2H3,(H,25,27)
InChIKeyIXLPZTUIHKDMRM-UHFFFAOYSA-N
MW497.50 g/mol
LogP2.76
Rot. Bonds6

About 7-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-3-methyl-5-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-4-one

7-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-3-methyl-5-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-4-one (PubChem CID 58092909) has the molecular formula C21H22F3N5O4S and a molecular weight of 497.50 g/mol. Its IUPAC name is 7-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-3-methyl-5-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-3-methyl-5-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-4-one
PubChem CID58092909
Molecular FormulaC21H22F3N5O4S
Molecular Weight497.50 g/mol
Exact Mass497.13
IUPAC Name7-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-3-methyl-5-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2cc3ncn(C)c(=O)c3c(NCC(F)(F)F)n2)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C21H22F3N5O4S/c1-28-12-26-15-10-14(27-19(18(15)20(28)30)25-11-21(22,23)24)13-5-6-16(33-2)17(9-13)34(31,32)29-7-3-4-8-29/h5-6,9-10,12H,3-4,7-8,11H2,1-2H3,(H,25,27)
InChIKeyIXLPZTUIHKDMRM-UHFFFAOYSA-N
XLogP2.76
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.50
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-3-methyl-5-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 7-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-3-methyl-5-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-4-one (CID 58092909) is 7-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-3-methyl-5-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-3-methyl-5-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 7-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-3-methyl-5-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-4-one is COc1ccc(-c2cc3ncn(C)c(=O)c3c(NCC(F)(F)F)n2)cc1S(=O)(=O)N1CCCC1.
What is the InChIKey of 7-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-3-methyl-5-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is IXLPZTUIHKDMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O4S/c1-28-12-26-15-10-14(27-19(18(15)20(28)30)25-11-21(22,23)24)13-5-6-16(33-2)17(9-13)34(31,32)29-7-3-4-8-29/h5-6,9-10,12H,3-4,7-8,11H2,1-2H3,(H,25,27).
What are the key properties of 7-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-3-methyl-5-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-4-one?
7-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-3-methyl-5-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 497.50 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)-3-methyl-5-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 58092909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).