1-N-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-N,2-N,2-trimethylpropane-1,2-diamine

C31H36ClFN6O — CID 169305623

IUPAC1-N-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-N,2-N,2-trimethylpropane-1,2-diamine
SMILESCN(C)C(C)(C)CNc1nc(OCC23CCCN2CCC3)nc2c(F)c(-c3cccc4cccc(Cl)c34)ncc12
InChIInChI=1S/C31H36ClFN6O/c1-30(2,38(3)4)18-35-28-22-17-34-26(21-11-5-9-20-10-6-12-23(32)24(20)21)25(33)27(22)36-29(37-28)40-19-31-13-7-15-39(31)16-8-14-31/h5-6,9-12,17H,7-8,13-16,18-19H2,1-4H3,(H,35,36,37)
InChIKeyNYJYLLKIXJMJMQ-UHFFFAOYSA-N
MW563.12 g/mol
LogP6.40
Rot. Bonds8

About 1-N-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-N,2-N,2-trimethylpropane-1,2-diamine

1-N-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-N,2-N,2-trimethylpropane-1,2-diamine (PubChem CID 169305623) has the molecular formula C31H36ClFN6O and a molecular weight of 563.12 g/mol. Its IUPAC name is 1-N-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-N,2-N,2-trimethylpropane-1,2-diamine.

Molecular Properties

Compound Name1-N-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-N,2-N,2-trimethylpropane-1,2-diamine
PubChem CID169305623
Molecular FormulaC31H36ClFN6O
Molecular Weight563.12 g/mol
Exact Mass562.26
IUPAC Name1-N-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-N,2-N,2-trimethylpropane-1,2-diamine
SMILESCN(C)C(C)(C)CNc1nc(OCC23CCCN2CCC3)nc2c(F)c(-c3cccc4cccc(Cl)c34)ncc12
InChIInChI=1S/C31H36ClFN6O/c1-30(2,38(3)4)18-35-28-22-17-34-26(21-11-5-9-20-10-6-12-23(32)24(20)21)25(33)27(22)36-29(37-28)40-19-31-13-7-15-39(31)16-8-14-31/h5-6,9-12,17H,7-8,13-16,18-19H2,1-4H3,(H,35,36,37)
InChIKeyNYJYLLKIXJMJMQ-UHFFFAOYSA-N
XLogP6.40
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.12
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-N-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-N,2-N,2-trimethylpropane-1,2-diamine with MolForge

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Related Compounds

N-cyclobutyl-8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-amine
CID 167120051
8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N-(thietan-3-ylmethyl)pyrido[4,3-d]pyrimidin-4-amine
CID 164534398
9-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,3,9-triazaspiro[4.5]decan-2-one
CID 164535459
5-chloro-4-[4-(4-ethylpiperazin-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 170362351
8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N-(thietan-3-yl)pyrido[4,3-d]pyrimidin-4-amine
CID 164534687
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-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-3H-pyrido[4,3-d]pyrimidin-4-one
CID 164510780
8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N-[3-(1H-pyrrol-3-yl)propyl]pyrido[4,3-d]pyrimidin-4-amine
CID 176869795
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
7-(3-chloro-2-propan-2-ylphenyl)-N-[[1-(dimethylamino)cyclobutyl]methyl]-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 169305607
5-chloro-4-[4-(1-ethylpiperidin-4-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 163609058
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

Frequently Asked Questions

What is the IUPAC name of 1-N-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-N,2-N,2-trimethylpropane-1,2-diamine?
The IUPAC name of 1-N-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-N,2-N,2-trimethylpropane-1,2-diamine (CID 169305623) is 1-N-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-N,2-N,2-trimethylpropane-1,2-diamine.
What is the SMILES notation for 1-N-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-N,2-N,2-trimethylpropane-1,2-diamine?
The canonical SMILES for 1-N-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-N,2-N,2-trimethylpropane-1,2-diamine is CN(C)C(C)(C)CNc1nc(OCC23CCCN2CCC3)nc2c(F)c(-c3cccc4cccc(Cl)c34)ncc12.
What is the InChIKey of 1-N-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-N,2-N,2-trimethylpropane-1,2-diamine?
The InChIKey is NYJYLLKIXJMJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClFN6O/c1-30(2,38(3)4)18-35-28-22-17-34-26(21-11-5-9-20-10-6-12-23(32)24(20)21)25(33)27(22)36-29(37-28)40-19-31-13-7-15-39(31)16-8-14-31/h5-6,9-12,17H,7-8,13-16,18-19H2,1-4H3,(H,35,36,37).
What are the key properties of 1-N-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-N,2-N,2-trimethylpropane-1,2-diamine?
1-N-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-N,2-N,2-trimethylpropane-1,2-diamine has a molecular weight of 563.12 g/mol, XLogP of 6.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-2-N,2-N,2-trimethylpropane-1,2-diamine is sourced from PubChem (CID 169305623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).