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

C29H31ClF2N6O3 — CID 171524319

IUPAC8-(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
SMILESCC1(c2cccc(Cl)c2F)CN(c2ncccc2F)C(=O)c2cnc(NC3CN(COC[C@@]4(O)CC4(C)C)C3)nc21
InChIInChI=1S/C29H31ClF2N6O3/c1-27(2)13-29(27,40)15-41-16-37-11-17(12-37)35-26-34-10-18-23(36-26)28(3,19-6-4-7-20(30)22(19)32)14-38(25(18)39)24-21(31)8-5-9-33-24/h4-10,17,40H,11-16H2,1-3H3,(H,34,35,36)/t28?,29-/m0/s1
InChIKeySSENXTFPBIRAFX-XIJSCUBXSA-N
MW585.06 g/mol
LogP4.00
Rot. Bonds8

About 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

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 (PubChem CID 171524319) has the molecular formula C29H31ClF2N6O3 and a molecular weight of 585.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-(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
PubChem CID171524319
Molecular FormulaC29H31ClF2N6O3
Molecular Weight585.06 g/mol
Exact Mass584.21
IUPAC Name8-(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
SMILESCC1(c2cccc(Cl)c2F)CN(c2ncccc2F)C(=O)c2cnc(NC3CN(COC[C@@]4(O)CC4(C)C)C3)nc21
InChIInChI=1S/C29H31ClF2N6O3/c1-27(2)13-29(27,40)15-41-16-37-11-17(12-37)35-26-34-10-18-23(36-26)28(3,19-6-4-7-20(30)22(19)32)14-38(25(18)39)24-21(31)8-5-9-33-24/h4-10,17,40H,11-16H2,1-3H3,(H,34,35,36)/t28?,29-/m0/s1
InChIKeySSENXTFPBIRAFX-XIJSCUBXSA-N
XLogP4.00
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.06
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(c2cccc(Cl)c2F)CN(c2ncccc2F)C(=O)c2cnc(NC3CN(COC[C@@]4(O)CC4(C)C)C3)nc21.
What is the InChIKey of 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?
The InChIKey is SSENXTFPBIRAFX-XIJSCUBXSA-N. The full InChI is InChI=1S/C29H31ClF2N6O3/c1-27(2)13-29(27,40)15-41-16-37-11-17(12-37)35-26-34-10-18-23(36-26)28(3,19-6-4-7-20(30)22(19)32)14-38(25(18)39)24-21(31)8-5-9-33-24/h4-10,17,40H,11-16H2,1-3H3,(H,34,35,36)/t28?,29-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 585.06 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171524319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).