7-[6-amino-4-chloro-3-(trifluoromethyl)-2-pyridinyl]-N-butyl-N-ethyl-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(fluoromethyl)pyrido[4,3-d]pyrimidin-4-amine

C28H33ClF5N7O — CID 170186164

IUPAC7-[6-amino-4-chloro-3-(trifluoromethyl)-2-pyridinyl]-N-butyl-N-ethyl-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(fluoromethyl)pyrido[4,3-d]pyrimidin-4-amine
SMILESCCCCN(CC)c1nc(OCC23CCCN2C[C@H](F)C3)nc2c(CF)c(-c3nc(N)cc(Cl)c3C(F)(F)F)ncc12
InChIInChI=1S/C28H33ClF5N7O/c1-3-5-8-40(4-2)25-18-13-36-23(24-21(28(32,33)34)19(29)10-20(35)37-24)17(12-30)22(18)38-26(39-25)42-15-27-7-6-9-41(27)14-16(31)11-27/h10,13,16H,3-9,11-12,14-15H2,1-2H3,(H2,35,37)/t16-,27?/m1/s1
InChIKeyCKYINSSTNIWLHI-DKEDTHNGSA-N
MW614.06 g/mol
LogP6.39
Rot. Bonds10

About 7-[6-amino-4-chloro-3-(trifluoromethyl)-2-pyridinyl]-N-butyl-N-ethyl-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(fluoromethyl)pyrido[4,3-d]pyrimidin-4-amine

7-[6-amino-4-chloro-3-(trifluoromethyl)-2-pyridinyl]-N-butyl-N-ethyl-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(fluoromethyl)pyrido[4,3-d]pyrimidin-4-amine (PubChem CID 170186164) has the molecular formula C28H33ClF5N7O and a molecular weight of 614.06 g/mol. Its IUPAC name is 7-[6-amino-4-chloro-3-(trifluoromethyl)-2-pyridinyl]-N-butyl-N-ethyl-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(fluoromethyl)pyrido[4,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[6-amino-4-chloro-3-(trifluoromethyl)-2-pyridinyl]-N-butyl-N-ethyl-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(fluoromethyl)pyrido[4,3-d]pyrimidin-4-amine
PubChem CID170186164
Molecular FormulaC28H33ClF5N7O
Molecular Weight614.06 g/mol
Exact Mass613.24
IUPAC Name7-[6-amino-4-chloro-3-(trifluoromethyl)-2-pyridinyl]-N-butyl-N-ethyl-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(fluoromethyl)pyrido[4,3-d]pyrimidin-4-amine
SMILESCCCCN(CC)c1nc(OCC23CCCN2C[C@H](F)C3)nc2c(CF)c(-c3nc(N)cc(Cl)c3C(F)(F)F)ncc12
InChIInChI=1S/C28H33ClF5N7O/c1-3-5-8-40(4-2)25-18-13-36-23(24-21(28(32,33)34)19(29)10-20(35)37-24)17(12-30)22(18)38-26(39-25)42-15-27-7-6-9-41(27)14-16(31)11-27/h10,13,16H,3-9,11-12,14-15H2,1-2H3,(H2,35,37)/t16-,27?/m1/s1
InChIKeyCKYINSSTNIWLHI-DKEDTHNGSA-N
XLogP6.39
TPSA93.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.06
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-[6-amino-4-chloro-3-(trifluoromethyl)-2-pyridinyl]-N-butyl-N-ethyl-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(fluoromethyl)pyrido[4,3-d]pyrimidin-4-amine 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

4-chloro-6-[8-chloro-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-(trifluoromethyl)quinazolin-7-yl]-5-(trifluoromethyl)pyridin-2-amine
CID 167161512
1-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
CID 167120452
6-[4-[(3S)-3-aminopiperidin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 167294072
7-[5-amino-3-chloro-2-(trifluoromethyl)phenyl]-N-(1-bicyclo[1.1.1]pentanyl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine
CID 172556376
3-chloro-5-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl-[(2R,3R)-2-methylpyrrolidin-3-yl]amino]pyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenol
CID 172577768
1-[7-[6-amino-4-methoxy-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]piperidine-4-carbonitrile
CID 172556470
3-chloro-5-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-phenylmethoxypyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)aniline
CID 172556427
7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-N-(azetidin-3-ylmethyl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-methylpyrido[4,3-d]pyrimidin-4-amine
CID 170704700
(E)-1-[3-[[[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]methyl]azetidin-1-yl]-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)prop-2-en-1-one
CID 170704538
4-[4-[2-aminoethyl(butyl)amino]-2-[[(2R,6R)-2,6-difluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(trifluoromethyl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol
CID 170186040
6-[6-chloro-4-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]quinazolin-7-yl]-4-fluoro-5-(trifluoromethyl)pyridin-2-amine
CID 176992052
[3-chloro-5-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenyl] butanoate
CID 171064039

Frequently Asked Questions

What is the IUPAC name of 7-[6-amino-4-chloro-3-(trifluoromethyl)-2-pyridinyl]-N-butyl-N-ethyl-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(fluoromethyl)pyrido[4,3-d]pyrimidin-4-amine?
The IUPAC name of 7-[6-amino-4-chloro-3-(trifluoromethyl)-2-pyridinyl]-N-butyl-N-ethyl-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(fluoromethyl)pyrido[4,3-d]pyrimidin-4-amine (CID 170186164) is 7-[6-amino-4-chloro-3-(trifluoromethyl)-2-pyridinyl]-N-butyl-N-ethyl-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(fluoromethyl)pyrido[4,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[6-amino-4-chloro-3-(trifluoromethyl)-2-pyridinyl]-N-butyl-N-ethyl-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(fluoromethyl)pyrido[4,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-[6-amino-4-chloro-3-(trifluoromethyl)-2-pyridinyl]-N-butyl-N-ethyl-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(fluoromethyl)pyrido[4,3-d]pyrimidin-4-amine is CCCCN(CC)c1nc(OCC23CCCN2C[C@H](F)C3)nc2c(CF)c(-c3nc(N)cc(Cl)c3C(F)(F)F)ncc12.
What is the InChIKey of 7-[6-amino-4-chloro-3-(trifluoromethyl)-2-pyridinyl]-N-butyl-N-ethyl-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(fluoromethyl)pyrido[4,3-d]pyrimidin-4-amine?
The InChIKey is CKYINSSTNIWLHI-DKEDTHNGSA-N. The full InChI is InChI=1S/C28H33ClF5N7O/c1-3-5-8-40(4-2)25-18-13-36-23(24-21(28(32,33)34)19(29)10-20(35)37-24)17(12-30)22(18)38-26(39-25)42-15-27-7-6-9-41(27)14-16(31)11-27/h10,13,16H,3-9,11-12,14-15H2,1-2H3,(H2,35,37)/t16-,27?/m1/s1.
What are the key properties of 7-[6-amino-4-chloro-3-(trifluoromethyl)-2-pyridinyl]-N-butyl-N-ethyl-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(fluoromethyl)pyrido[4,3-d]pyrimidin-4-amine?
7-[6-amino-4-chloro-3-(trifluoromethyl)-2-pyridinyl]-N-butyl-N-ethyl-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(fluoromethyl)pyrido[4,3-d]pyrimidin-4-amine has a molecular weight of 614.06 g/mol, XLogP of 6.39, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-amino-4-chloro-3-(trifluoromethyl)-2-pyridinyl]-N-butyl-N-ethyl-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-(fluoromethyl)pyrido[4,3-d]pyrimidin-4-amine is sourced from PubChem (CID 170186164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).