7-(8-chloronaphthalen-1-yl)-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine

C31H34ClFN6O — CID 168957571

IUPAC7-(8-chloronaphthalen-1-yl)-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
SMILESC[C@@H]1CN(c2nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cccc5cccc(Cl)c45)ncc23)C[C@H](C)N1
InChIInChI=1S/C31H34ClFN6O/c1-19-16-38(17-20(2)35-19)29-23-15-34-27(22-9-3-7-21-8-4-10-24(32)25(21)22)26(33)28(23)36-30(37-29)40-18-31-11-5-13-39(31)14-6-12-31/h3-4,7-10,15,19-20,35H,5-6,11-14,16-18H2,1-2H3/t19-,20+
InChIKeyGQPPGLAPPDRUOZ-BGYRXZFFSA-N
MW561.11 g/mol
LogP5.83
Rot. Bonds5

About 7-(8-chloronaphthalen-1-yl)-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine

7-(8-chloronaphthalen-1-yl)-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine (PubChem CID 168957571) has the molecular formula C31H34ClFN6O and a molecular weight of 561.11 g/mol. Its IUPAC name is 7-(8-chloronaphthalen-1-yl)-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name7-(8-chloronaphthalen-1-yl)-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
PubChem CID168957571
Molecular FormulaC31H34ClFN6O
Molecular Weight561.11 g/mol
Exact Mass560.25
IUPAC Name7-(8-chloronaphthalen-1-yl)-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
SMILESC[C@@H]1CN(c2nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cccc5cccc(Cl)c45)ncc23)C[C@H](C)N1
InChIInChI=1S/C31H34ClFN6O/c1-19-16-38(17-20(2)35-19)29-23-15-34-27(22-9-3-7-21-8-4-10-24(32)25(21)22)26(33)28(23)36-30(37-29)40-18-31-11-5-13-39(31)14-6-12-31/h3-4,7-10,15,19-20,35H,5-6,11-14,16-18H2,1-2H3/t19-,20+
InChIKeyGQPPGLAPPDRUOZ-BGYRXZFFSA-N
XLogP5.83
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.11
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-(8-chloronaphthalen-1-yl)-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(8-chloronaphthalen-1-yl)-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine?
The IUPAC name of 7-(8-chloronaphthalen-1-yl)-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine (CID 168957571) is 7-(8-chloronaphthalen-1-yl)-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 7-(8-chloronaphthalen-1-yl)-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine?
The canonical SMILES for 7-(8-chloronaphthalen-1-yl)-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine is C[C@@H]1CN(c2nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cccc5cccc(Cl)c45)ncc23)C[C@H](C)N1.
What is the InChIKey of 7-(8-chloronaphthalen-1-yl)-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine?
The InChIKey is GQPPGLAPPDRUOZ-BGYRXZFFSA-N. The full InChI is InChI=1S/C31H34ClFN6O/c1-19-16-38(17-20(2)35-19)29-23-15-34-27(22-9-3-7-21-8-4-10-24(32)25(21)22)26(33)28(23)36-30(37-29)40-18-31-11-5-13-39(31)14-6-12-31/h3-4,7-10,15,19-20,35H,5-6,11-14,16-18H2,1-2H3/t19-,20+.
What are the key properties of 7-(8-chloronaphthalen-1-yl)-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine?
7-(8-chloronaphthalen-1-yl)-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine has a molecular weight of 561.11 g/mol, XLogP of 5.83, 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-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 168957571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).