4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(3-chloro-2-methylphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine

C29H33ClFN5O — CID 167632263

IUPAC4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(3-chloro-2-methylphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
SMILESCc1c(Cl)cccc1-c1ncc2c(N3CC4CCC(C4)C3)nc(OCC34CCCN3CCC4)nc2c1F
InChIInChI=1S/C29H33ClFN5O/c1-18-21(5-2-6-23(18)30)25-24(31)26-22(14-32-25)27(35-15-19-7-8-20(13-19)16-35)34-28(33-26)37-17-29-9-3-11-36(29)12-4-10-29/h2,5-6,14,19-20H,3-4,7-13,15-17H2,1H3
InChIKeyNYZIPARVDFLIRB-UHFFFAOYSA-N
MW522.07 g/mol
LogP6.04
Rot. Bonds5

About 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(3-chloro-2-methylphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine

4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(3-chloro-2-methylphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine (PubChem CID 167632263) has the molecular formula C29H33ClFN5O and a molecular weight of 522.07 g/mol. Its IUPAC name is 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(3-chloro-2-methylphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(3-chloro-2-methylphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
PubChem CID167632263
Molecular FormulaC29H33ClFN5O
Molecular Weight522.07 g/mol
Exact Mass521.24
IUPAC Name4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(3-chloro-2-methylphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
SMILESCc1c(Cl)cccc1-c1ncc2c(N3CC4CCC(C4)C3)nc(OCC34CCCN3CCC4)nc2c1F
InChIInChI=1S/C29H33ClFN5O/c1-18-21(5-2-6-23(18)30)25-24(31)26-22(14-32-25)27(35-15-19-7-8-20(13-19)16-35)34-28(33-26)37-17-29-9-3-11-36(29)12-4-10-29/h2,5-6,14,19-20H,3-4,7-13,15-17H2,1H3
InChIKeyNYZIPARVDFLIRB-UHFFFAOYSA-N
XLogP6.04
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.07
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(3-chloro-2-methylphenyl)-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 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(3-chloro-2-methylphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine?
The IUPAC name of 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(3-chloro-2-methylphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine (CID 167632263) is 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(3-chloro-2-methylphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(3-chloro-2-methylphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine?
The canonical SMILES for 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(3-chloro-2-methylphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine is Cc1c(Cl)cccc1-c1ncc2c(N3CC4CCC(C4)C3)nc(OCC34CCCN3CCC4)nc2c1F.
What is the InChIKey of 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(3-chloro-2-methylphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine?
The InChIKey is NYZIPARVDFLIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClFN5O/c1-18-21(5-2-6-23(18)30)25-24(31)26-22(14-32-25)27(35-15-19-7-8-20(13-19)16-35)34-28(33-26)37-17-29-9-3-11-36(29)12-4-10-29/h2,5-6,14,19-20H,3-4,7-13,15-17H2,1H3.
What are the key properties of 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(3-chloro-2-methylphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine?
4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(3-chloro-2-methylphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine has a molecular weight of 522.07 g/mol, XLogP of 6.04, 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)-7-(3-chloro-2-methylphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 167632263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).