7-(8-chloronaphthalen-1-yl)-4-(6-fluoro-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine

C31H35ClF2N6O — CID 163223363

IUPAC7-(8-chloronaphthalen-1-yl)-4-(6-fluoro-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
SMILESFC1CN2CCCC2(COc2nc3c(c(N4CC5CC(F)C(C4)N5)n2)CCN(c2cccc4cccc(Cl)c24)C3)C1
InChIInChI=1S/C31H35ClF2N6O/c32-23-6-1-4-19-5-2-7-27(28(19)23)38-11-8-22-25(16-38)36-30(41-18-31-9-3-10-40(31)14-20(33)13-31)37-29(22)39-15-21-12-24(34)26(17-39)35-21/h1-2,4-7,20-21,24,26,35H,3,8-18H2
InChIKeySDSWSFVGZJYDDP-UHFFFAOYSA-N
MW581.11 g/mol
LogP4.69
Rot. Bonds5

About 7-(8-chloronaphthalen-1-yl)-4-(6-fluoro-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine

7-(8-chloronaphthalen-1-yl)-4-(6-fluoro-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine (PubChem CID 163223363) has the molecular formula C31H35ClF2N6O and a molecular weight of 581.11 g/mol. Its IUPAC name is 7-(8-chloronaphthalen-1-yl)-4-(6-fluoro-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine.

Molecular Properties

Compound Name7-(8-chloronaphthalen-1-yl)-4-(6-fluoro-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
PubChem CID163223363
Molecular FormulaC31H35ClF2N6O
Molecular Weight581.11 g/mol
Exact Mass580.25
IUPAC Name7-(8-chloronaphthalen-1-yl)-4-(6-fluoro-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
SMILESFC1CN2CCCC2(COc2nc3c(c(N4CC5CC(F)C(C4)N5)n2)CCN(c2cccc4cccc(Cl)c24)C3)C1
InChIInChI=1S/C31H35ClF2N6O/c32-23-6-1-4-19-5-2-7-27(28(19)23)38-11-8-22-25(16-38)36-30(41-18-31-9-3-10-40(31)14-20(33)13-31)37-29(22)39-15-21-12-24(34)26(17-39)35-21/h1-2,4-7,20-21,24,26,35H,3,8-18H2
InChIKeySDSWSFVGZJYDDP-UHFFFAOYSA-N
XLogP4.69
TPSA56.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.11
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-(8-chloronaphthalen-1-yl)-4-(6-fluoro-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine with MolForge

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Related Compounds

4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 163223211
7-[3-chloro-2-(trifluoromethyl)phenyl]-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 163223347
5-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-fluoronaphthalen-2-ol
CID 165391254
7-(5-chloroisoquinolin-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 163222786
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-methylnaphthalen-2-ol
CID 165407171
7-(8-bromonaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 165124293
7-(8-chloro-7-fluoronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 163223003
7-[3-chloro-2-(trifluoromethyl)phenyl]-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 163222977
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
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 167179623
7-(8-chloronaphthalen-1-yl)-2-methoxy-4-[(6S)-6-(methoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 163223416
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-morpholin-4-ylbut-2-enoyl]piperazin-2-yl]acetonitrile
CID 170194849

Frequently Asked Questions

What is the IUPAC name of 7-(8-chloronaphthalen-1-yl)-4-(6-fluoro-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?
The IUPAC name of 7-(8-chloronaphthalen-1-yl)-4-(6-fluoro-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine (CID 163223363) is 7-(8-chloronaphthalen-1-yl)-4-(6-fluoro-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine.
What is the SMILES notation for 7-(8-chloronaphthalen-1-yl)-4-(6-fluoro-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?
The canonical SMILES for 7-(8-chloronaphthalen-1-yl)-4-(6-fluoro-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine is FC1CN2CCCC2(COc2nc3c(c(N4CC5CC(F)C(C4)N5)n2)CCN(c2cccc4cccc(Cl)c24)C3)C1.
What is the InChIKey of 7-(8-chloronaphthalen-1-yl)-4-(6-fluoro-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?
The InChIKey is SDSWSFVGZJYDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClF2N6O/c32-23-6-1-4-19-5-2-7-27(28(19)23)38-11-8-22-25(16-38)36-30(41-18-31-9-3-10-40(31)14-20(33)13-31)37-29(22)39-15-21-12-24(34)26(17-39)35-21/h1-2,4-7,20-21,24,26,35H,3,8-18H2.
What are the key properties of 7-(8-chloronaphthalen-1-yl)-4-(6-fluoro-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?
7-(8-chloronaphthalen-1-yl)-4-(6-fluoro-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine has a molecular weight of 581.11 g/mol, XLogP of 4.69, 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-(6-fluoro-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine is sourced from PubChem (CID 163223363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).