7-[3-chloro-2-(trifluoromethoxy)phenyl]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidine

C29H33ClF4N6O2 — CID 156645612

About 7-[3-chloro-2-(trifluoromethoxy)phenyl]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidine

7-[3-chloro-2-(trifluoromethoxy)phenyl]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidine (PubChem CID 156645612) has the molecular formula C29H33ClF4N6O2 and a molecular weight of 609.07 g/mol. Its IUPAC name is 7-[3-chloro-2-(trifluoromethoxy)phenyl]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidine.

Molecular Properties

• Compound Name: 7-[3-chloro-2-(trifluoromethoxy)phenyl]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidine
• PubChem CID: 156645612
• Molecular Formula: C29H33ClF4N6O2
• Molecular Weight: 609.07 g/mol
• Exact Mass: 608.23
• IUPAC Name: 7-[3-chloro-2-(trifluoromethoxy)phenyl]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidine
• SMILES: CCCC1(COc2nc(N3CC4CCC(C3)N4)c3cnc(-c4cccc(Cl)c4OC(F)(F)F)c(F)c3n2)CCCN1C
• InChI: InChI=1S/C29H33ClF4N6O2/c1-3-10-28(11-5-12-39(28)2)16-41-27-37-24-20(26(38-27)40-14-17-8-9-18(15-40)36-17)13-35-23(22(24)31)19-6-4-7-21(30)25(19)42-29(32,33)34/h4,6-7,13,17-18,36H,3,5,8-12,14-16H2,1-2H3
• InChIKey: XSTSUNQKSXYMOY-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 75.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.07
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[3-chloro-2-(trifluoromethoxy)phenyl]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidine?

The IUPAC name of 7-[3-chloro-2-(trifluoromethoxy)phenyl]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidine (CID 156645612) is 7-[3-chloro-2-(trifluoromethoxy)phenyl]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidine.

What is the SMILES notation for 7-[3-chloro-2-(trifluoromethoxy)phenyl]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidine?

The canonical SMILES for 7-[3-chloro-2-(trifluoromethoxy)phenyl]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidine is CCCC1(COc2nc(N3CC4CCC(C3)N4)c3cnc(-c4cccc(Cl)c4OC(F)(F)F)c(F)c3n2)CCCN1C.

What is the InChIKey of 7-[3-chloro-2-(trifluoromethoxy)phenyl]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidine?

The InChIKey is XSTSUNQKSXYMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClF4N6O2/c1-3-10-28(11-5-12-39(28)2)16-41-27-37-24-20(26(38-27)40-14-17-8-9-18(15-40)36-17)13-35-23(22(24)31)19-6-4-7-21(30)25(19)42-29(32,33)34/h4,6-7,13,17-18,36H,3,5,8-12,14-16H2,1-2H3.

What are the key properties of 7-[3-chloro-2-(trifluoromethoxy)phenyl]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidine?

7-[3-chloro-2-(trifluoromethoxy)phenyl]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidine has a molecular weight of 609.07 g/mol, XLogP of 5.97, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-chloro-2-(trifluoromethoxy)phenyl]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 156645612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).