7-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[1-[(dimethylamino)methyl]cyclopropyl]methoxy]pyrido[3,4-d]pyrimidin-8-one

C27H30ClF3N6O3 — CID 172765130

About 7-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[1-[(dimethylamino)methyl]cyclopropyl]methoxy]pyrido[3,4-d]pyrimidin-8-one

7-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[1-[(dimethylamino)methyl]cyclopropyl]methoxy]pyrido[3,4-d]pyrimidin-8-one (PubChem CID 172765130) has the molecular formula C27H30ClF3N6O3 and a molecular weight of 581.04 g/mol. Its IUPAC name is 7-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[1-[(dimethylamino)methyl]cyclopropyl]methoxy]pyrido[3,4-d]pyrimidin-8-one.

Molecular Properties

• Compound Name: 7-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[1-[(dimethylamino)methyl]cyclopropyl]methoxy]pyrido[3,4-d]pyrimidin-8-one
• PubChem CID: 172765130
• Molecular Formula: C27H30ClF3N6O3
• Molecular Weight: 581.04 g/mol
• Exact Mass: 580.21
• IUPAC Name: 7-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[1-[(dimethylamino)methyl]cyclopropyl]methoxy]pyrido[3,4-d]pyrimidin-8-one
• SMILES: [2H]C([2H])(Oc1nc(N2CC3CCC2CN3)c2ccn(-c3cc(O)cc(Cl)c3C(F)(F)F)c(=O)c2n1)C1(CN(C)C)CC1
• InChI: InChI=1S/C27H30ClF3N6O3/c1-35(2)13-26(6-7-26)14-40-25-33-22-18(23(34-25)37-12-15-3-4-16(37)11-32-15)5-8-36(24(22)39)20-10-17(38)9-19(28)21(20)27(29,30)31/h5,8-10,15-16,32,38H,3-4,6-7,11-14H2,1-2H3/i14D2
• InChIKey: MFBZARJEABTQAT-FNHLFAINSA-N
• XLogP: 3.82
• TPSA: 95.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.04
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[1-[(dimethylamino)methyl]cyclopropyl]methoxy]pyrido[3,4-d]pyrimidin-8-one?

The IUPAC name of 7-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[1-[(dimethylamino)methyl]cyclopropyl]methoxy]pyrido[3,4-d]pyrimidin-8-one (CID 172765130) is 7-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[1-[(dimethylamino)methyl]cyclopropyl]methoxy]pyrido[3,4-d]pyrimidin-8-one.

What is the SMILES notation for 7-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[1-[(dimethylamino)methyl]cyclopropyl]methoxy]pyrido[3,4-d]pyrimidin-8-one?

The canonical SMILES for 7-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[1-[(dimethylamino)methyl]cyclopropyl]methoxy]pyrido[3,4-d]pyrimidin-8-one is [2H]C([2H])(Oc1nc(N2CC3CCC2CN3)c2ccn(-c3cc(O)cc(Cl)c3C(F)(F)F)c(=O)c2n1)C1(CN(C)C)CC1.

What is the InChIKey of 7-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[1-[(dimethylamino)methyl]cyclopropyl]methoxy]pyrido[3,4-d]pyrimidin-8-one?

The InChIKey is MFBZARJEABTQAT-FNHLFAINSA-N. The full InChI is InChI=1S/C27H30ClF3N6O3/c1-35(2)13-26(6-7-26)14-40-25-33-22-18(23(34-25)37-12-15-3-4-16(37)11-32-15)5-8-36(24(22)39)20-10-17(38)9-19(28)21(20)27(29,30)31/h5,8-10,15-16,32,38H,3-4,6-7,11-14H2,1-2H3/i14D2.

What are the key properties of 7-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[1-[(dimethylamino)methyl]cyclopropyl]methoxy]pyrido[3,4-d]pyrimidin-8-one?

7-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[1-[(dimethylamino)methyl]cyclopropyl]methoxy]pyrido[3,4-d]pyrimidin-8-one has a molecular weight of 581.04 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-chloro-5-hydroxy-2-(trifluoromethyl)phenyl]-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[1-[(dimethylamino)methyl]cyclopropyl]methoxy]pyrido[3,4-d]pyrimidin-8-one is sourced from PubChem (CID 172765130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).