(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

C28H26ClF2N7O2 — CID 171524278

IUPAC(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
SMILESC[C@@]1(c2cccc(Cl)c2F)CN(c2ncccc2F)C(=O)c2cnc(NC3CN(C(=O)N4CC5CC4C5)C3)nc21
InChIInChI=1S/C28H26ClF2N7O2/c1-28(19-4-2-5-20(29)22(19)31)14-38(24-21(30)6-3-7-32-24)25(39)18-10-33-26(35-23(18)28)34-16-12-36(13-16)27(40)37-11-15-8-17(37)9-15/h2-7,10,15-17H,8-9,11-14H2,1H3,(H,33,34,35)/t15?,17?,28-/m0/s1
InChIKeyZLDJYPNWSJHBED-BEJZRLAQSA-N
MW566.01 g/mol
LogP4.08
Rot. Bonds4

About (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

(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 (PubChem CID 171524278) has the molecular formula C28H26ClF2N7O2 and a molecular weight of 566.01 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171524278
Molecular FormulaC28H26ClF2N7O2
Molecular Weight566.01 g/mol
Exact Mass565.18
IUPAC Name(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
SMILESC[C@@]1(c2cccc(Cl)c2F)CN(c2ncccc2F)C(=O)c2cnc(NC3CN(C(=O)N4CC5CC4C5)C3)nc21
InChIInChI=1S/C28H26ClF2N7O2/c1-28(19-4-2-5-20(29)22(19)31)14-38(24-21(30)6-3-7-32-24)25(39)18-10-33-26(35-23(18)28)34-16-12-36(13-16)27(40)37-11-15-8-17(37)9-15/h2-7,10,15-17H,8-9,11-14H2,1H3,(H,33,34,35)/t15?,17?,28-/m0/s1
InChIKeyZLDJYPNWSJHBED-BEJZRLAQSA-N
XLogP4.08
TPSA94.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.01
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@]1(c2cccc(Cl)c2F)CN(c2ncccc2F)C(=O)c2cnc(NC3CN(C(=O)N4CC5CC4C5)C3)nc21.
What is the InChIKey of (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?
The InChIKey is ZLDJYPNWSJHBED-BEJZRLAQSA-N. The full InChI is InChI=1S/C28H26ClF2N7O2/c1-28(19-4-2-5-20(29)22(19)31)14-38(24-21(30)6-3-7-32-24)25(39)18-10-33-26(35-23(18)28)34-16-12-36(13-16)27(40)37-11-15-8-17(37)9-15/h2-7,10,15-17H,8-9,11-14H2,1H3,(H,33,34,35)/t15?,17?,28-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 566.01 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171524278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).