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

C31H35ClFN5O — CID 167566100

IUPAC4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(3-chloro-2-cyclopropylphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
SMILESFc1c(-c2cccc(Cl)c2C2CC2)ncc2c(N3CC4CCC(C4)C3)nc(OCC34CCCN3CCC4)nc12
InChIInChI=1S/C31H35ClFN5O/c32-24-5-1-4-22(25(24)21-8-9-21)27-26(33)28-23(15-34-27)29(37-16-19-6-7-20(14-19)17-37)36-30(35-28)39-18-31-10-2-12-38(31)13-3-11-31/h1,4-5,15,19-21H,2-3,6-14,16-18H2
InChIKeyUFMVHIBKGYKVOJ-UHFFFAOYSA-N
MW548.11 g/mol
LogP6.61
Rot. Bonds6

About 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(3-chloro-2-cyclopropylphenyl)-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-cyclopropylphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine (PubChem CID 167566100) has the molecular formula C31H35ClFN5O and a molecular weight of 548.11 g/mol. Its IUPAC name is 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(3-chloro-2-cyclopropylphenyl)-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-cyclopropylphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
PubChem CID167566100
Molecular FormulaC31H35ClFN5O
Molecular Weight548.11 g/mol
Exact Mass547.25
IUPAC Name4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(3-chloro-2-cyclopropylphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
SMILESFc1c(-c2cccc(Cl)c2C2CC2)ncc2c(N3CC4CCC(C4)C3)nc(OCC34CCCN3CCC4)nc12
InChIInChI=1S/C31H35ClFN5O/c32-24-5-1-4-22(25(24)21-8-9-21)27-26(33)28-23(15-34-27)29(37-16-19-6-7-20(14-19)17-37)36-30(35-28)39-18-31-10-2-12-38(31)13-3-11-31/h1,4-5,15,19-21H,2-3,6-14,16-18H2
InChIKeyUFMVHIBKGYKVOJ-UHFFFAOYSA-N
XLogP6.61
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.11
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(3-chloro-2-cyclopropylphenyl)-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-cyclopropylphenyl)-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-cyclopropylphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine (CID 167566100) is 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(3-chloro-2-cyclopropylphenyl)-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-cyclopropylphenyl)-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-cyclopropylphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine is Fc1c(-c2cccc(Cl)c2C2CC2)ncc2c(N3CC4CCC(C4)C3)nc(OCC34CCCN3CCC4)nc12.
What is the InChIKey of 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(3-chloro-2-cyclopropylphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine?
The InChIKey is UFMVHIBKGYKVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClFN5O/c32-24-5-1-4-22(25(24)21-8-9-21)27-26(33)28-23(15-34-27)29(37-16-19-6-7-20(14-19)17-37)36-30(35-28)39-18-31-10-2-12-38(31)13-3-11-31/h1,4-5,15,19-21H,2-3,6-14,16-18H2.
What are the key properties of 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(3-chloro-2-cyclopropylphenyl)-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-cyclopropylphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine has a molecular weight of 548.11 g/mol, XLogP of 6.61, 6 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-cyclopropylphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 167566100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).