7-[3-chloro-2-(trifluoromethyl)phenyl]-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine

C28H34ClF3N6O — CID 163222977

IUPAC7-[3-chloro-2-(trifluoromethyl)phenyl]-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
SMILESFC(F)(F)c1c(Cl)cccc1N1CCc2c(nc(OCC34CCCN3CCC4)nc2N2C[C@H]3CC[C@@H](C2)N3)C1
InChIInChI=1S/C28H34ClF3N6O/c29-21-4-1-5-23(24(21)28(30,31)32)36-13-8-20-22(16-36)34-26(39-17-27-9-2-11-38(27)12-3-10-27)35-25(20)37-14-18-6-7-19(15-37)33-18/h1,4-5,18-19,33H,2-3,6-17H2/t18-,19+
InChIKeyVPDRIXBNLAUQPJ-KDURUIRLSA-N
MW563.07 g/mol
LogP4.66
Rot. Bonds5

About 7-[3-chloro-2-(trifluoromethyl)phenyl]-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine

7-[3-chloro-2-(trifluoromethyl)phenyl]-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine (PubChem CID 163222977) has the molecular formula C28H34ClF3N6O and a molecular weight of 563.07 g/mol. Its IUPAC name is 7-[3-chloro-2-(trifluoromethyl)phenyl]-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine.

Molecular Properties

Compound Name7-[3-chloro-2-(trifluoromethyl)phenyl]-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
PubChem CID163222977
Molecular FormulaC28H34ClF3N6O
Molecular Weight563.07 g/mol
Exact Mass562.24
IUPAC Name7-[3-chloro-2-(trifluoromethyl)phenyl]-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
SMILESFC(F)(F)c1c(Cl)cccc1N1CCc2c(nc(OCC34CCCN3CCC4)nc2N2C[C@H]3CC[C@@H](C2)N3)C1
InChIInChI=1S/C28H34ClF3N6O/c29-21-4-1-5-23(24(21)28(30,31)32)36-13-8-20-22(16-36)34-26(39-17-27-9-2-11-38(27)12-3-10-27)35-25(20)37-14-18-6-7-19(15-37)33-18/h1,4-5,18-19,33H,2-3,6-17H2/t18-,19+
InChIKeyVPDRIXBNLAUQPJ-KDURUIRLSA-N
XLogP4.66
TPSA56.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.07
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-[3-chloro-2-(trifluoromethyl)phenyl]-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[3-chloro-2-(trifluoromethyl)phenyl]-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 163223347
4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(1,1-difluoro-2,3-dihydroinden-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 163223023
7-(5-chloroisoquinolin-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 163222786
7-(8-chloro-7-fluoronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 163223003
7-(8-bromonaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 165124293
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 167179623
4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 163223211
tert-butyl 3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170375444
7-(8-chloronaphthalen-1-yl)-4-(6-fluoro-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 163223363
5-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-fluoronaphthalen-2-ol
CID 165391254
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-ol
CID 165407171
4-[4-(8-azabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-chloronaphthalen-2-ol
CID 167179728

Frequently Asked Questions

What is the IUPAC name of 7-[3-chloro-2-(trifluoromethyl)phenyl]-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?
The IUPAC name of 7-[3-chloro-2-(trifluoromethyl)phenyl]-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine (CID 163222977) is 7-[3-chloro-2-(trifluoromethyl)phenyl]-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine.
What is the SMILES notation for 7-[3-chloro-2-(trifluoromethyl)phenyl]-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?
The canonical SMILES for 7-[3-chloro-2-(trifluoromethyl)phenyl]-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine is FC(F)(F)c1c(Cl)cccc1N1CCc2c(nc(OCC34CCCN3CCC4)nc2N2C[C@H]3CC[C@@H](C2)N3)C1.
What is the InChIKey of 7-[3-chloro-2-(trifluoromethyl)phenyl]-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?
The InChIKey is VPDRIXBNLAUQPJ-KDURUIRLSA-N. The full InChI is InChI=1S/C28H34ClF3N6O/c29-21-4-1-5-23(24(21)28(30,31)32)36-13-8-20-22(16-36)34-26(39-17-27-9-2-11-38(27)12-3-10-27)35-25(20)37-14-18-6-7-19(15-37)33-18/h1,4-5,18-19,33H,2-3,6-17H2/t18-,19+.
What are the key properties of 7-[3-chloro-2-(trifluoromethyl)phenyl]-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?
7-[3-chloro-2-(trifluoromethyl)phenyl]-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine has a molecular weight of 563.07 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-chloro-2-(trifluoromethyl)phenyl]-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine is sourced from PubChem (CID 163222977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).