(8R)-8-(3-chloro-2-fluorophenyl)-6-(3-fluoro-2-pyridinyl)-8-methyl-2-[[1-[(2R)-6-oxaspiro[2.5]octane-2-carbonyl]azetidin-3-yl]amino]-7H-pyrido[4,3-d]pyrimidin-5-one

C30H29ClF2N6O3 — CID 171524283

IUPAC(8R)-8-(3-chloro-2-fluorophenyl)-6-(3-fluoro-2-pyridinyl)-8-methyl-2-[[1-[(2R)-6-oxaspiro[2.5]octane-2-carbonyl]azetidin-3-yl]amino]-7H-pyrido[4,3-d]pyrimidin-5-one
SMILESC[C@@]1(c2cccc(Cl)c2F)CN(c2ncccc2F)C(=O)c2cnc(NC3CN(C(=O)[C@@H]4CC45CCOCC5)C3)nc21
InChIInChI=1S/C30H29ClF2N6O3/c1-29(19-4-2-5-21(31)23(19)33)16-39(25-22(32)6-3-9-34-25)26(40)18-13-35-28(37-24(18)29)36-17-14-38(15-17)27(41)20-12-30(20)7-10-42-11-8-30/h2-6,9,13,17,20H,7-8,10-12,14-16H2,1H3,(H,35,36,37)/t20-,29-/m0/s1
InChIKeyKDESZEQKNRUXQW-WRONEBCDSA-N
MW595.05 g/mol
LogP4.21
Rot. Bonds5

About (8R)-8-(3-chloro-2-fluorophenyl)-6-(3-fluoro-2-pyridinyl)-8-methyl-2-[[1-[(2R)-6-oxaspiro[2.5]octane-2-carbonyl]azetidin-3-yl]amino]-7H-pyrido[4,3-d]pyrimidin-5-one

(8R)-8-(3-chloro-2-fluorophenyl)-6-(3-fluoro-2-pyridinyl)-8-methyl-2-[[1-[(2R)-6-oxaspiro[2.5]octane-2-carbonyl]azetidin-3-yl]amino]-7H-pyrido[4,3-d]pyrimidin-5-one (PubChem CID 171524283) has the molecular formula C30H29ClF2N6O3 and a molecular weight of 595.05 g/mol. Its IUPAC name is (8R)-8-(3-chloro-2-fluorophenyl)-6-(3-fluoro-2-pyridinyl)-8-methyl-2-[[1-[(2R)-6-oxaspiro[2.5]octane-2-carbonyl]azetidin-3-yl]amino]-7H-pyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name(8R)-8-(3-chloro-2-fluorophenyl)-6-(3-fluoro-2-pyridinyl)-8-methyl-2-[[1-[(2R)-6-oxaspiro[2.5]octane-2-carbonyl]azetidin-3-yl]amino]-7H-pyrido[4,3-d]pyrimidin-5-one
PubChem CID171524283
Molecular FormulaC30H29ClF2N6O3
Molecular Weight595.05 g/mol
Exact Mass594.20
IUPAC Name(8R)-8-(3-chloro-2-fluorophenyl)-6-(3-fluoro-2-pyridinyl)-8-methyl-2-[[1-[(2R)-6-oxaspiro[2.5]octane-2-carbonyl]azetidin-3-yl]amino]-7H-pyrido[4,3-d]pyrimidin-5-one
SMILESC[C@@]1(c2cccc(Cl)c2F)CN(c2ncccc2F)C(=O)c2cnc(NC3CN(C(=O)[C@@H]4CC45CCOCC5)C3)nc21
InChIInChI=1S/C30H29ClF2N6O3/c1-29(19-4-2-5-21(31)23(19)33)16-39(25-22(32)6-3-9-34-25)26(40)18-13-35-28(37-24(18)29)36-17-14-38(15-17)27(41)20-12-30(20)7-10-42-11-8-30/h2-6,9,13,17,20H,7-8,10-12,14-16H2,1H3,(H,35,36,37)/t20-,29-/m0/s1
InChIKeyKDESZEQKNRUXQW-WRONEBCDSA-N
XLogP4.21
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.05
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (8R)-8-(3-chloro-2-fluorophenyl)-6-(3-fluoro-2-pyridinyl)-8-methyl-2-[[1-[(2R)-6-oxaspiro[2.5]octane-2-carbonyl]azetidin-3-yl]amino]-7H-pyrido[4,3-d]pyrimidin-5-one with MolForge

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Related Compounds

[(3S,4S)-3-(3-chloro-4-fluorophenyl)-1-methylpiperidin-4-yl]-[(6R)-6-methyl-2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
CID 163200263
3-(3-chloro-4-fluorophenyl)-1-[2-(oxan-4-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-piperidin-4-ylpropan-1-one
CID 158053120
(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
(4R)-4-(3-chloro-2-fluorophenyl)-6-[[1-(cyclopropylmethyl)azetidin-3-yl]amino]-5-fluoro-2-[5-(1-hydroxyethyl)-2-pyridinyl]-4-methyl-3H-2,7-naphthyridin-1-one
CID 171524276
(8R)-2-[[1-(2-azabicyclo[2.1.1]hexane-2-carbonyl)azetidin-3-yl]amino]-8-(3-chloro-2-fluorophenyl)-6-(3-fluoro-2-pyridinyl)-8-methyl-7H-pyrido[4,3-d]pyrimidin-5-one
CID 171524278
(4R)-2-[4-(aminomethyl)-2,5-difluorophenyl]-4-(3-chloro-2-fluorophenyl)-5-fluoro-6-[[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]amino]-4-methyl-3H-2,7-naphthyridin-1-one
CID 171524300
(4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-6-[[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]amino]-2-[5-[(1R)-1-hydroxyethyl]-2-pyridinyl]-4-methyl-3H-2,7-naphthyridin-1-one
CID 171524301
(4R)-6-(azetidin-3-ylamino)-4-(3-chloro-2-fluorophenyl)-5-fluoro-4-methyl-2-pyridin-2-yl-3H-2,7-naphthyridin-1-one
CID 171524302
3-[[(8S)-8-(3-chloro-2-fluorophenyl)-6-(3-fluoro-2-pyridinyl)-8-methyl-5-oxo-7H-pyrido[4,3-d]pyrimidin-2-yl]amino]-N-(1-hydroxy-2-methylpropan-2-yl)azetidine-1-carboxamide
CID 171524303
(4R)-4-(3-chloro-2-fluorophenyl)-5-fluoro-6-[[1-[(1S,2S)-2-fluorocyclopropanecarbonyl]azetidin-3-yl]amino]-2-(3-fluoro-2-pyridinyl)-4-methyl-3H-2,7-naphthyridin-1-one
CID 171524314
3-[[(5R)-5-(3-chloro-2-fluorophenyl)-4-fluoro-7-(3-fluoro-2-pyridinyl)-5-methyl-8-oxo-6H-2,7-naphthyridin-3-yl]amino]-N-methylazetidine-1-carboxamide
CID 171524315
8-(3-chloro-2-fluorophenyl)-6-(3-fluoro-2-pyridinyl)-2-[[1-[[(1R)-1-hydroxy-2,2-dimethylcyclopropyl]methoxymethyl]azetidin-3-yl]amino]-8-methyl-7H-pyrido[4,3-d]pyrimidin-5-one
CID 171524319

Frequently Asked Questions

What is the IUPAC name of (8R)-8-(3-chloro-2-fluorophenyl)-6-(3-fluoro-2-pyridinyl)-8-methyl-2-[[1-[(2R)-6-oxaspiro[2.5]octane-2-carbonyl]azetidin-3-yl]amino]-7H-pyrido[4,3-d]pyrimidin-5-one?
The IUPAC name of (8R)-8-(3-chloro-2-fluorophenyl)-6-(3-fluoro-2-pyridinyl)-8-methyl-2-[[1-[(2R)-6-oxaspiro[2.5]octane-2-carbonyl]azetidin-3-yl]amino]-7H-pyrido[4,3-d]pyrimidin-5-one (CID 171524283) is (8R)-8-(3-chloro-2-fluorophenyl)-6-(3-fluoro-2-pyridinyl)-8-methyl-2-[[1-[(2R)-6-oxaspiro[2.5]octane-2-carbonyl]azetidin-3-yl]amino]-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)-8-methyl-2-[[1-[(2R)-6-oxaspiro[2.5]octane-2-carbonyl]azetidin-3-yl]amino]-7H-pyrido[4,3-d]pyrimidin-5-one?
The canonical SMILES for (8R)-8-(3-chloro-2-fluorophenyl)-6-(3-fluoro-2-pyridinyl)-8-methyl-2-[[1-[(2R)-6-oxaspiro[2.5]octane-2-carbonyl]azetidin-3-yl]amino]-7H-pyrido[4,3-d]pyrimidin-5-one is C[C@@]1(c2cccc(Cl)c2F)CN(c2ncccc2F)C(=O)c2cnc(NC3CN(C(=O)[C@@H]4CC45CCOCC5)C3)nc21.
What is the InChIKey of (8R)-8-(3-chloro-2-fluorophenyl)-6-(3-fluoro-2-pyridinyl)-8-methyl-2-[[1-[(2R)-6-oxaspiro[2.5]octane-2-carbonyl]azetidin-3-yl]amino]-7H-pyrido[4,3-d]pyrimidin-5-one?
The InChIKey is KDESZEQKNRUXQW-WRONEBCDSA-N. The full InChI is InChI=1S/C30H29ClF2N6O3/c1-29(19-4-2-5-21(31)23(19)33)16-39(25-22(32)6-3-9-34-25)26(40)18-13-35-28(37-24(18)29)36-17-14-38(15-17)27(41)20-12-30(20)7-10-42-11-8-30/h2-6,9,13,17,20H,7-8,10-12,14-16H2,1H3,(H,35,36,37)/t20-,29-/m0/s1.
What are the key properties of (8R)-8-(3-chloro-2-fluorophenyl)-6-(3-fluoro-2-pyridinyl)-8-methyl-2-[[1-[(2R)-6-oxaspiro[2.5]octane-2-carbonyl]azetidin-3-yl]amino]-7H-pyrido[4,3-d]pyrimidin-5-one?
(8R)-8-(3-chloro-2-fluorophenyl)-6-(3-fluoro-2-pyridinyl)-8-methyl-2-[[1-[(2R)-6-oxaspiro[2.5]octane-2-carbonyl]azetidin-3-yl]amino]-7H-pyrido[4,3-d]pyrimidin-5-one has a molecular weight of 595.05 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 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)-8-methyl-2-[[1-[(2R)-6-oxaspiro[2.5]octane-2-carbonyl]azetidin-3-yl]amino]-7H-pyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 171524283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).