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

C28H30ClF5N6O2 — CID 172577768

IUPAC3-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
SMILESC[C@H]1NCC[C@H]1N(C)c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(F)c(-c3cc(O)cc(Cl)c3C(F)(F)F)ncc12
InChIInChI=1S/C28H30ClF5N6O2/c1-14-20(4-6-35-14)39(2)25-18-11-36-23(17-8-16(41)9-19(29)21(17)28(32,33)34)22(31)24(18)37-26(38-25)42-13-27-5-3-7-40(27)12-15(30)10-27/h8-9,11,14-15,20,35,41H,3-7,10,12-13H2,1-2H3/t14-,15-,20-,27+/m1/s1
InChIKeyPWCLCEAVLGPRKG-CNADZVFWSA-N
MW613.03 g/mol
LogP5.35
Rot. Bonds6

About 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

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 (PubChem CID 172577768) has the molecular formula C28H30ClF5N6O2 and a molecular weight of 613.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID172577768
Molecular FormulaC28H30ClF5N6O2
Molecular Weight613.03 g/mol
Exact Mass612.20
IUPAC Name3-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
SMILESC[C@H]1NCC[C@H]1N(C)c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(F)c(-c3cc(O)cc(Cl)c3C(F)(F)F)ncc12
InChIInChI=1S/C28H30ClF5N6O2/c1-14-20(4-6-35-14)39(2)25-18-11-36-23(17-8-16(41)9-19(29)21(17)28(32,33)34)22(31)24(18)37-26(38-25)42-13-27-5-3-7-40(27)12-15(30)10-27/h8-9,11,14-15,20,35,41H,3-7,10,12-13H2,1-2H3/t14-,15-,20-,27+/m1/s1
InChIKeyPWCLCEAVLGPRKG-CNADZVFWSA-N
XLogP5.35
TPSA86.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.03
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

3-chloro-5-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenol
CID 175834253
3-chloro-5-[2-[[(6R,8S)-6-deuterio-6-fluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenol
CID 175812625
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-[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
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-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-methyl-N-piperidin-4-ylpyrido[4,3-d]pyrimidin-4-amine
CID 170619004
1-[3-[[7-(2-cyclopropyl-5-hydroxy-3-methylphenyl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one
CID 170704389
5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl(spiro[2.2]pentan-2-yl)amino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 172508197
5-chloro-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 175977386
15-chloro-29-fluoro-4-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5,9-tetrazapentacyclo[22.3.1.16,10.02,7.011,16]nonacosa-2,4,6(29),7,9,11(16),12,14-octaene-13,24-diol
CID 170957381
1-[(3R,4R)-3-[[7-(8-chloronaphthalen-1-yl)-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]-4-methylpyrrolidin-1-yl]prop-2-en-1-one
CID 175664103
4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol
CID 169305517

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1NCC[C@H]1N(C)c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(F)c(-c3cc(O)cc(Cl)c3C(F)(F)F)ncc12.
What is the InChIKey of 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?
The InChIKey is PWCLCEAVLGPRKG-CNADZVFWSA-N. The full InChI is InChI=1S/C28H30ClF5N6O2/c1-14-20(4-6-35-14)39(2)25-18-11-36-23(17-8-16(41)9-19(29)21(17)28(32,33)34)22(31)24(18)37-26(38-25)42-13-27-5-3-7-40(27)12-15(30)10-27/h8-9,11,14-15,20,35,41H,3-7,10,12-13H2,1-2H3/t14-,15-,20-,27+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 613.03 g/mol, XLogP of 5.35, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172577768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).