(8R)-8-(3-chloro-2-fluorophenyl)-6-(3-fluoro-2-pyridinyl)-2-[[1-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]azetidin-3-yl]amino]-8-methyl-7H-pyrido[4,3-d]pyrimidin-5-one

C28H28ClF2N7O3 — CID 171524264

IUPAC(8R)-8-(3-chloro-2-fluorophenyl)-6-(3-fluoro-2-pyridinyl)-2-[[1-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]azetidin-3-yl]amino]-8-methyl-7H-pyrido[4,3-d]pyrimidin-5-one
SMILESC[C@@]1(c2cccc(Cl)c2F)CN(c2ncccc2F)C(=O)c2cnc(NC3CN(C(=O)N4CCC[C@@H]4CO)C3)nc21
InChIInChI=1S/C28H28ClF2N7O3/c1-28(19-6-2-7-20(29)22(19)31)15-38(24-21(30)8-3-9-32-24)25(40)18-11-33-26(35-23(18)28)34-16-12-36(13-16)27(41)37-10-4-5-17(37)14-39/h2-3,6-9,11,16-17,39H,4-5,10,12-15H2,1H3,(H,33,34,35)/t17-,28+/m1/s1
InChIKeyKTIABQJYRZLKMS-UULLZXFKSA-N
MW584.03 g/mol
LogP3.44
Rot. Bonds5

About (8R)-8-(3-chloro-2-fluorophenyl)-6-(3-fluoro-2-pyridinyl)-2-[[1-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]azetidin-3-yl]amino]-8-methyl-7H-pyrido[4,3-d]pyrimidin-5-one

(8R)-8-(3-chloro-2-fluorophenyl)-6-(3-fluoro-2-pyridinyl)-2-[[1-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]azetidin-3-yl]amino]-8-methyl-7H-pyrido[4,3-d]pyrimidin-5-one (PubChem CID 171524264) has the molecular formula C28H28ClF2N7O3 and a molecular weight of 584.03 g/mol. Its IUPAC name is (8R)-8-(3-chloro-2-fluorophenyl)-6-(3-fluoro-2-pyridinyl)-2-[[1-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]azetidin-3-yl]amino]-8-methyl-7H-pyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name(8R)-8-(3-chloro-2-fluorophenyl)-6-(3-fluoro-2-pyridinyl)-2-[[1-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]azetidin-3-yl]amino]-8-methyl-7H-pyrido[4,3-d]pyrimidin-5-one
PubChem CID171524264
Molecular FormulaC28H28ClF2N7O3
Molecular Weight584.03 g/mol
Exact Mass583.19
IUPAC Name(8R)-8-(3-chloro-2-fluorophenyl)-6-(3-fluoro-2-pyridinyl)-2-[[1-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]azetidin-3-yl]amino]-8-methyl-7H-pyrido[4,3-d]pyrimidin-5-one
SMILESC[C@@]1(c2cccc(Cl)c2F)CN(c2ncccc2F)C(=O)c2cnc(NC3CN(C(=O)N4CCC[C@@H]4CO)C3)nc21
InChIInChI=1S/C28H28ClF2N7O3/c1-28(19-6-2-7-20(29)22(19)31)15-38(24-21(30)8-3-9-32-24)25(40)18-11-33-26(35-23(18)28)34-16-12-36(13-16)27(41)37-10-4-5-17(37)14-39/h2-3,6-9,11,16-17,39H,4-5,10,12-15H2,1H3,(H,33,34,35)/t17-,28+/m1/s1
InChIKeyKTIABQJYRZLKMS-UULLZXFKSA-N
XLogP3.44
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.03
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (8R)-8-(3-chloro-2-fluorophenyl)-6-(3-fluoro-2-pyridinyl)-2-[[1-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]azetidin-3-yl]amino]-8-methyl-7H-pyrido[4,3-d]pyrimidin-5-one with MolForge

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Related Compounds

5-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-[2-(oxan-4-ylamino)pyrimidin-4-yl]-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one
CID 137654819
[4-[5-[2-(6-Amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-[4-(2-hydroxycyclopentyl)piperazin-1-yl]methanone
CID 53353465
[4-[5-[2-(6-Amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-[4-(1-hydroxypropan-2-yl)piperazin-1-yl]methanone
CID 53353464
4-[[2-(5-chloro-2-fluoro-phenyl)-7-(2-dimethylaminoethylamino)pyrido[2,3-d]pyrimidin-4-yl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide
CID 11855962
[4-[2-amino-5-(3-chloro-2-fluorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 10297239
4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]propyl]pyridine-3-carboxamide
CID 11656618
4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-[(1R,2R)-2-hydroxycyclopentyl]pyridine-3-carboxamide
CID 11951157
4-[[2-(5-chloro-2-fluorophenyl)-5-pyrrolidin-1-ylpyrimidin-4-yl]amino]-N-(2-hydroxyethyl)pyridine-3-carboxamide
CID 11951866
4-[[2-(5-chloro-2-fluorophenyl)-5-pyrrolidin-1-ylpyrimidin-4-yl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide
CID 11952045
5-chloro-6-[(3R)-4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-N-ethylpyridine-3-carboxamide
CID 57761111
5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-N-methylpyridine-3-carboxamide
CID 57761840
6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-methyl-7-(pyridin-2-ylmethylamino)-1,8-naphthyridin-4-one
CID 58334721

Frequently Asked Questions

What is the IUPAC name of (8R)-8-(3-chloro-2-fluorophenyl)-6-(3-fluoro-2-pyridinyl)-2-[[1-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]azetidin-3-yl]amino]-8-methyl-7H-pyrido[4,3-d]pyrimidin-5-one?
The IUPAC name of (8R)-8-(3-chloro-2-fluorophenyl)-6-(3-fluoro-2-pyridinyl)-2-[[1-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]azetidin-3-yl]amino]-8-methyl-7H-pyrido[4,3-d]pyrimidin-5-one (CID 171524264) is (8R)-8-(3-chloro-2-fluorophenyl)-6-(3-fluoro-2-pyridinyl)-2-[[1-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]azetidin-3-yl]amino]-8-methyl-7H-pyrido[4,3-d]pyrimidin-5-one.
What is the SMILES notation for (8R)-8-(3-chloro-2-fluorophenyl)-6-(3-fluoro-2-pyridinyl)-2-[[1-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]azetidin-3-yl]amino]-8-methyl-7H-pyrido[4,3-d]pyrimidin-5-one?
The canonical SMILES for (8R)-8-(3-chloro-2-fluorophenyl)-6-(3-fluoro-2-pyridinyl)-2-[[1-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]azetidin-3-yl]amino]-8-methyl-7H-pyrido[4,3-d]pyrimidin-5-one is C[C@@]1(c2cccc(Cl)c2F)CN(c2ncccc2F)C(=O)c2cnc(NC3CN(C(=O)N4CCC[C@@H]4CO)C3)nc21.
What is the InChIKey of (8R)-8-(3-chloro-2-fluorophenyl)-6-(3-fluoro-2-pyridinyl)-2-[[1-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]azetidin-3-yl]amino]-8-methyl-7H-pyrido[4,3-d]pyrimidin-5-one?
The InChIKey is KTIABQJYRZLKMS-UULLZXFKSA-N. The full InChI is InChI=1S/C28H28ClF2N7O3/c1-28(19-6-2-7-20(29)22(19)31)15-38(24-21(30)8-3-9-32-24)25(40)18-11-33-26(35-23(18)28)34-16-12-36(13-16)27(41)37-10-4-5-17(37)14-39/h2-3,6-9,11,16-17,39H,4-5,10,12-15H2,1H3,(H,33,34,35)/t17-,28+/m1/s1.
What are the key properties of (8R)-8-(3-chloro-2-fluorophenyl)-6-(3-fluoro-2-pyridinyl)-2-[[1-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]azetidin-3-yl]amino]-8-methyl-7H-pyrido[4,3-d]pyrimidin-5-one?
(8R)-8-(3-chloro-2-fluorophenyl)-6-(3-fluoro-2-pyridinyl)-2-[[1-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]azetidin-3-yl]amino]-8-methyl-7H-pyrido[4,3-d]pyrimidin-5-one has a molecular weight of 584.03 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-8-(3-chloro-2-fluorophenyl)-6-(3-fluoro-2-pyridinyl)-2-[[1-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]azetidin-3-yl]amino]-8-methyl-7H-pyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 171524264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).