3-chloro-5-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenol

C26H27ClF4N6O2 — CID 172841253

IUPAC3-chloro-5-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenol
SMILESCN1CCC[C@H]1COc1nc(N2CC3CCC2CN3)c2cnc(-c3cc(O)cc(Cl)c3C(F)(F)F)c(F)c2n1
InChIInChI=1S/C26H27ClF4N6O2/c1-36-6-2-3-15(36)12-39-25-34-23-18(24(35-25)37-11-13-4-5-14(37)9-32-13)10-33-22(21(23)28)17-7-16(38)8-19(27)20(17)26(29,30)31/h7-8,10,13-15,32,38H,2-6,9,11-12H2,1H3/t13?,14?,15-/m0/s1
InChIKeyWVBPSYIPLRQNCC-NRXISQOPSA-N
MW566.99 g/mol
LogP4.62
Rot. Bonds5

About 3-chloro-5-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenol

3-chloro-5-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenol (PubChem CID 172841253) has the molecular formula C26H27ClF4N6O2 and a molecular weight of 566.99 g/mol. Its IUPAC name is 3-chloro-5-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenol.

Molecular Properties

Compound Name3-chloro-5-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenol
PubChem CID172841253
Molecular FormulaC26H27ClF4N6O2
Molecular Weight566.99 g/mol
Exact Mass566.18
IUPAC Name3-chloro-5-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenol
SMILESCN1CCC[C@H]1COc1nc(N2CC3CCC2CN3)c2cnc(-c3cc(O)cc(Cl)c3C(F)(F)F)c(F)c2n1
InChIInChI=1S/C26H27ClF4N6O2/c1-36-6-2-3-15(36)12-39-25-34-23-18(24(35-25)37-11-13-4-5-14(37)9-32-13)10-33-22(21(23)28)17-7-16(38)8-19(27)20(17)26(29,30)31/h7-8,10,13-15,32,38H,2-6,9,11-12H2,1H3/t13?,14?,15-/m0/s1
InChIKeyWVBPSYIPLRQNCC-NRXISQOPSA-N
XLogP4.62
TPSA86.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.99
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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
4-[6-chloro-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
CID 162766088
4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[(2S)-1-(trideuteriomethyl)pyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 172771583
4-[6-chloro-4-[(1S,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
CID 174165222
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 166535431
4-[4-[3-(aminomethyl)pyrrolidin-1-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 166157455
3-chloro-5-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(6S,8R)-3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-[(1S,2R)-2-methylcyclopropyl]phenol
CID 175834255
4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1-fluoronaphthalen-2-ol
CID 170094742
4-[6-chloro-4-[(5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-1-fluoronaphthalen-2-ol
CID 170117819
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-(difluoromethyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol
CID 170186792
3-chloro-5-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[1-[dideuterio(morpholin-4-yl)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenol
CID 175812704

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenol?
The IUPAC name of 3-chloro-5-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenol (CID 172841253) is 3-chloro-5-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenol.
What is the SMILES notation for 3-chloro-5-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenol?
The canonical SMILES for 3-chloro-5-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenol is CN1CCC[C@H]1COc1nc(N2CC3CCC2CN3)c2cnc(-c3cc(O)cc(Cl)c3C(F)(F)F)c(F)c2n1.
What is the InChIKey of 3-chloro-5-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenol?
The InChIKey is WVBPSYIPLRQNCC-NRXISQOPSA-N. The full InChI is InChI=1S/C26H27ClF4N6O2/c1-36-6-2-3-15(36)12-39-25-34-23-18(24(35-25)37-11-13-4-5-14(37)9-32-13)10-33-22(21(23)28)17-7-16(38)8-19(27)20(17)26(29,30)31/h7-8,10,13-15,32,38H,2-6,9,11-12H2,1H3/t13?,14?,15-/m0/s1.
What are the key properties of 3-chloro-5-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenol?
3-chloro-5-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenol has a molecular weight of 566.99 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-(trifluoromethyl)phenol is sourced from PubChem (CID 172841253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).