7-(8-chloronaphthalen-1-yl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(6,6-dimethyl-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidine

C33H36ClFN6O — CID 165163034

IUPAC7-(8-chloronaphthalen-1-yl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(6,6-dimethyl-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidine
SMILESCC1(C)CN2CCCC2(COc2nc(N3C[C@H]4CC[C@@H](C3)N4)c3cnc(-c4cccc5cccc(Cl)c45)c(F)c3n2)C1
InChIInChI=1S/C33H36ClFN6O/c1-32(2)17-33(12-5-13-41(33)18-32)19-42-31-38-29-24(30(39-31)40-15-21-10-11-22(16-40)37-21)14-36-28(27(29)35)23-8-3-6-20-7-4-9-25(34)26(20)23/h3-4,6-9,14,21-22,37H,5,10-13,15-19H2,1-2H3/t21-,22+,33?
InChIKeyBSKUVZJPHIUXBZ-CPAXMTBRSA-N
MW587.14 g/mol
LogP6.22
Rot. Bonds5

About 7-(8-chloronaphthalen-1-yl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(6,6-dimethyl-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidine

7-(8-chloronaphthalen-1-yl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(6,6-dimethyl-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidine (PubChem CID 165163034) has the molecular formula C33H36ClFN6O and a molecular weight of 587.14 g/mol. Its IUPAC name is 7-(8-chloronaphthalen-1-yl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(6,6-dimethyl-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name7-(8-chloronaphthalen-1-yl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(6,6-dimethyl-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidine
PubChem CID165163034
Molecular FormulaC33H36ClFN6O
Molecular Weight587.14 g/mol
Exact Mass586.26
IUPAC Name7-(8-chloronaphthalen-1-yl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(6,6-dimethyl-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidine
SMILESCC1(C)CN2CCCC2(COc2nc(N3C[C@H]4CC[C@@H](C3)N4)c3cnc(-c4cccc5cccc(Cl)c45)c(F)c3n2)C1
InChIInChI=1S/C33H36ClFN6O/c1-32(2)17-33(12-5-13-41(33)18-32)19-42-31-38-29-24(30(39-31)40-15-21-10-11-22(16-40)37-21)14-36-28(27(29)35)23-8-3-6-20-7-4-9-25(34)26(20)23/h3-4,6-9,14,21-22,37H,5,10-13,15-19H2,1-2H3/t21-,22+,33?
InChIKeyBSKUVZJPHIUXBZ-CPAXMTBRSA-N
XLogP6.22
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.14
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-(8-chloronaphthalen-1-yl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(6,6-dimethyl-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidine with MolForge

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Related Compounds

7-(8-chloronaphthalen-1-yl)-4-[(1R,5S)-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]pyrimidine
CID 165162923
4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(8-methoxynaphthalen-1-yl)pyrido[4,3-d]pyrimidine
CID 164521268
N-[[8-[[7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]methanesulfonamide
CID 165162950
7-(5-chloroisoquinolin-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine
CID 170195238
7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[3-(pyrazol-1-ylmethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine
CID 165162851
N-[[(3R,8R)-8-[[7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]formamide
CID 168679334
4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(7,8-difluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine
CID 164521564
[(2S,8R)-8-[[7-(8-chloronaphthalen-1-yl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-2-yl] morpholine-4-carboxylate
CID 164521850
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethenyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
CID 156645561
4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,8R)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine
CID 167583654
7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-[(1R,5R,6R)-6-methoxy-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidine
CID 164521892
2-[8-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]acetamide
CID 164521721

Frequently Asked Questions

What is the IUPAC name of 7-(8-chloronaphthalen-1-yl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(6,6-dimethyl-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidine?
The IUPAC name of 7-(8-chloronaphthalen-1-yl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(6,6-dimethyl-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidine (CID 165163034) is 7-(8-chloronaphthalen-1-yl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(6,6-dimethyl-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidine.
What is the SMILES notation for 7-(8-chloronaphthalen-1-yl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(6,6-dimethyl-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidine?
The canonical SMILES for 7-(8-chloronaphthalen-1-yl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(6,6-dimethyl-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidine is CC1(C)CN2CCCC2(COc2nc(N3C[C@H]4CC[C@@H](C3)N4)c3cnc(-c4cccc5cccc(Cl)c45)c(F)c3n2)C1.
What is the InChIKey of 7-(8-chloronaphthalen-1-yl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(6,6-dimethyl-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidine?
The InChIKey is BSKUVZJPHIUXBZ-CPAXMTBRSA-N. The full InChI is InChI=1S/C33H36ClFN6O/c1-32(2)17-33(12-5-13-41(33)18-32)19-42-31-38-29-24(30(39-31)40-15-21-10-11-22(16-40)37-21)14-36-28(27(29)35)23-8-3-6-20-7-4-9-25(34)26(20)23/h3-4,6-9,14,21-22,37H,5,10-13,15-19H2,1-2H3/t21-,22+,33?.
What are the key properties of 7-(8-chloronaphthalen-1-yl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(6,6-dimethyl-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidine?
7-(8-chloronaphthalen-1-yl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(6,6-dimethyl-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidine has a molecular weight of 587.14 g/mol, XLogP of 6.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(8-chloronaphthalen-1-yl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(6,6-dimethyl-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidine is sourced from PubChem (CID 165163034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).