4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-spiro[1,2-dihydroindene-3,1'-cyclopropane]-4-ylpyrido[4,3-d]pyrimidine

C31H36FN5O — CID 167572508

IUPAC4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-spiro[1,2-dihydroindene-3,1'-cyclopropane]-4-ylpyrido[4,3-d]pyrimidine
SMILESCN1CCC[C@H]1COc1nc(N2CC3CCC(C3)C2)c2cnc(-c3cccc4c3C3(CC4)CC3)c(F)c2n1
InChIInChI=1S/C31H36FN5O/c1-36-13-3-5-22(36)18-38-30-34-28-24(29(35-30)37-16-19-7-8-20(14-19)17-37)15-33-27(26(28)32)23-6-2-4-21-9-10-31(11-12-31)25(21)23/h2,4,6,15,19-20,22H,3,5,7-14,16-18H2,1H3/t19?,20?,22-/m0/s1
InChIKeyGBZNVMCDXXASJW-AOMIVXANSA-N
MW513.66 g/mol
LogP5.52
Rot. Bonds5

About 4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-spiro[1,2-dihydroindene-3,1'-cyclopropane]-4-ylpyrido[4,3-d]pyrimidine

4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-spiro[1,2-dihydroindene-3,1'-cyclopropane]-4-ylpyrido[4,3-d]pyrimidine (PubChem CID 167572508) has the molecular formula C31H36FN5O and a molecular weight of 513.66 g/mol. Its IUPAC name is 4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-spiro[1,2-dihydroindene-3,1'-cyclopropane]-4-ylpyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-spiro[1,2-dihydroindene-3,1'-cyclopropane]-4-ylpyrido[4,3-d]pyrimidine
PubChem CID167572508
Molecular FormulaC31H36FN5O
Molecular Weight513.66 g/mol
Exact Mass513.29
IUPAC Name4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-spiro[1,2-dihydroindene-3,1'-cyclopropane]-4-ylpyrido[4,3-d]pyrimidine
SMILESCN1CCC[C@H]1COc1nc(N2CC3CCC(C3)C2)c2cnc(-c3cccc4c3C3(CC4)CC3)c(F)c2n1
InChIInChI=1S/C31H36FN5O/c1-36-13-3-5-22(36)18-38-30-34-28-24(29(35-30)37-16-19-7-8-20(14-19)17-37)15-33-27(26(28)32)23-6-2-4-21-9-10-31(11-12-31)25(21)23/h2,4,6,15,19-20,22H,3,5,7-14,16-18H2,1H3/t19?,20?,22-/m0/s1
InChIKeyGBZNVMCDXXASJW-AOMIVXANSA-N
XLogP5.52
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.66
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-spiro[1,2-dihydroindene-3,1'-cyclopropane]-4-ylpyrido[4,3-d]pyrimidine with MolForge

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Related Compounds

4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(6-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidine
CID 167560799
4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidine
CID 167584146
7-(3,4-dihydro-2H-thiochromen-8-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine
CID 171412255
4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidine
CID 167551568
4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-2-[[(2S,4S)-1,4-dimethylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidine
CID 167625701
4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 167586565
2-fluoro-1-[(2R)-4-[8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-spiro[1,2-dihydroindene-3,1'-cyclopropane]-4-ylquinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
CID 171412646
(15R)-32-fluoro-15-methyl-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(29),2,4,6(32),7,9,22,24,26(30),27-decaen-17-one
CID 177326077
4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidine
CID 167703854
4-(3-azabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidine
CID 167599098
tert-butyl (1R,5S)-3-[8-fluoro-7-(6-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 164521535
4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[2-[(1S,2R)-2-methylcyclopropyl]phenyl]pyrido[4,3-d]pyrimidine
CID 167609826

Frequently Asked Questions

What is the IUPAC name of 4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-spiro[1,2-dihydroindene-3,1'-cyclopropane]-4-ylpyrido[4,3-d]pyrimidine?
The IUPAC name of 4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-spiro[1,2-dihydroindene-3,1'-cyclopropane]-4-ylpyrido[4,3-d]pyrimidine (CID 167572508) is 4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-spiro[1,2-dihydroindene-3,1'-cyclopropane]-4-ylpyrido[4,3-d]pyrimidine.
What is the SMILES notation for 4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-spiro[1,2-dihydroindene-3,1'-cyclopropane]-4-ylpyrido[4,3-d]pyrimidine?
The canonical SMILES for 4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-spiro[1,2-dihydroindene-3,1'-cyclopropane]-4-ylpyrido[4,3-d]pyrimidine is CN1CCC[C@H]1COc1nc(N2CC3CCC(C3)C2)c2cnc(-c3cccc4c3C3(CC4)CC3)c(F)c2n1.
What is the InChIKey of 4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-spiro[1,2-dihydroindene-3,1'-cyclopropane]-4-ylpyrido[4,3-d]pyrimidine?
The InChIKey is GBZNVMCDXXASJW-AOMIVXANSA-N. The full InChI is InChI=1S/C31H36FN5O/c1-36-13-3-5-22(36)18-38-30-34-28-24(29(35-30)37-16-19-7-8-20(14-19)17-37)15-33-27(26(28)32)23-6-2-4-21-9-10-31(11-12-31)25(21)23/h2,4,6,15,19-20,22H,3,5,7-14,16-18H2,1H3/t19?,20?,22-/m0/s1.
What are the key properties of 4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-spiro[1,2-dihydroindene-3,1'-cyclopropane]-4-ylpyrido[4,3-d]pyrimidine?
4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-spiro[1,2-dihydroindene-3,1'-cyclopropane]-4-ylpyrido[4,3-d]pyrimidine has a molecular weight of 513.66 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-spiro[1,2-dihydroindene-3,1'-cyclopropane]-4-ylpyrido[4,3-d]pyrimidine is sourced from PubChem (CID 167572508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).