1-[2-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one

C30H26F2N8O4S — CID 176937514

IUPAC1-[2-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one
SMILESO=c1nc(N2CC3CCC(C2)N3)c2cc(F)c(-c3c(O)cccc3F)nc2n1-c1ccccc1S(=O)(=O)n1cnc(C2CC2)n1
InChIInChI=1S/C30H26F2N8O4S/c31-20-4-3-6-23(41)25(20)26-21(32)12-19-28(38-13-17-10-11-18(14-38)34-17)36-30(42)40(29(19)35-26)22-5-1-2-7-24(22)45(43,44)39-15-33-27(37-39)16-8-9-16/h1-7,12,15-18,34,41H,8-11,13-14H2
InChIKeyXPMIAVFEJWBSBG-UHFFFAOYSA-N
MW632.65 g/mol
LogP3.08
Rot. Bonds6

About 1-[2-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one

1-[2-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 176937514) has the molecular formula C30H26F2N8O4S and a molecular weight of 632.65 g/mol. Its IUPAC name is 1-[2-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name1-[2-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one
PubChem CID176937514
Molecular FormulaC30H26F2N8O4S
Molecular Weight632.65 g/mol
Exact Mass632.18
IUPAC Name1-[2-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one
SMILESO=c1nc(N2CC3CCC(C2)N3)c2cc(F)c(-c3c(O)cccc3F)nc2n1-c1ccccc1S(=O)(=O)n1cnc(C2CC2)n1
InChIInChI=1S/C30H26F2N8O4S/c31-20-4-3-6-23(41)25(20)26-21(32)12-19-28(38-13-17-10-11-18(14-38)34-17)36-30(42)40(29(19)35-26)22-5-1-2-7-24(22)45(43,44)39-15-33-27(37-39)16-8-9-16/h1-7,12,15-18,34,41H,8-11,13-14H2
InChIKeyXPMIAVFEJWBSBG-UHFFFAOYSA-N
XLogP3.08
TPSA148.13 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.65
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 1-[2-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one with MolForge

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Related Compounds

1-[4-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one
CID 176937802
1-(2-benzylsulfanylphenyl)-7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoropyrido[2,3-d]pyrimidin-2-one
CID 176938008
2-[4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-methylsulfonyl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 156775556
1-(2,4-dimethyl-3-pyridinyl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 167088579
tert-butyl (3S)-4-[1-(2,4-dimethyl-3-pyridinyl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 167088583
4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 175817428
tert-butyl (3S)-4-[1-(2-tert-butylphenyl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;1-(2-tert-butylphenyl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 167658825
5-[4-[(2R)-2,4-dimethylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]pyridine-3-sulfonyl chloride
CID 164925094
4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 146235742
6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-methylphenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one
CID 170281586
4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-ethyl-6-methylsulfonylphenyl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one
CID 156805852
6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[3-[3-methylidene-2-(oxomethylidene)pyrrolidin-1-yl]azetidin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 155344909

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 1-[2-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one (CID 176937514) is 1-[2-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 1-[2-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 1-[2-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one is O=c1nc(N2CC3CCC(C2)N3)c2cc(F)c(-c3c(O)cccc3F)nc2n1-c1ccccc1S(=O)(=O)n1cnc(C2CC2)n1.
What is the InChIKey of 1-[2-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is XPMIAVFEJWBSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F2N8O4S/c31-20-4-3-6-23(41)25(20)26-21(32)12-19-28(38-13-17-10-11-18(14-38)34-17)36-30(42)40(29(19)35-26)22-5-1-2-7-24(22)45(43,44)39-15-33-27(37-39)16-8-9-16/h1-7,12,15-18,34,41H,8-11,13-14H2.
What are the key properties of 1-[2-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one?
1-[2-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 632.65 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-cyclopropyl-1,2,4-triazol-1-yl)sulfonyl]phenyl]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 176937514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).