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

C31H37ClFN5O — CID 167560391

IUPAC4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(3-chloro-2-propan-2-ylphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
SMILESCC(C)c1c(Cl)cccc1-c1ncc2c(N3CC4CCC(C4)C3)nc(OCC34CCCN3CCC4)nc2c1F
InChIInChI=1S/C31H37ClFN5O/c1-19(2)25-22(6-3-7-24(25)32)27-26(33)28-23(15-34-27)29(37-16-20-8-9-21(14-20)17-37)36-30(35-28)39-18-31-10-4-12-38(31)13-5-11-31/h3,6-7,15,19-21H,4-5,8-14,16-18H2,1-2H3
InChIKeyDORLIFZXPUBDMF-UHFFFAOYSA-N
MW550.12 g/mol
LogP6.85
Rot. Bonds6

About 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(3-chloro-2-propan-2-ylphenyl)-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-propan-2-ylphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine (PubChem CID 167560391) has the molecular formula C31H37ClFN5O and a molecular weight of 550.12 g/mol. Its IUPAC name is 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(3-chloro-2-propan-2-ylphenyl)-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-propan-2-ylphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
PubChem CID167560391
Molecular FormulaC31H37ClFN5O
Molecular Weight550.12 g/mol
Exact Mass549.27
IUPAC Name4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(3-chloro-2-propan-2-ylphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
SMILESCC(C)c1c(Cl)cccc1-c1ncc2c(N3CC4CCC(C4)C3)nc(OCC34CCCN3CCC4)nc2c1F
InChIInChI=1S/C31H37ClFN5O/c1-19(2)25-22(6-3-7-24(25)32)27-26(33)28-23(15-34-27)29(37-16-20-8-9-21(14-20)17-37)36-30(35-28)39-18-31-10-4-12-38(31)13-5-11-31/h3,6-7,15,19-21H,4-5,8-14,16-18H2,1-2H3
InChIKeyDORLIFZXPUBDMF-UHFFFAOYSA-N
XLogP6.85
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.12
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(3-chloro-2-propan-2-ylphenyl)-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-propan-2-ylphenyl)-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-propan-2-ylphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine (CID 167560391) is 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(3-chloro-2-propan-2-ylphenyl)-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-propan-2-ylphenyl)-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-propan-2-ylphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine is CC(C)c1c(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-propan-2-ylphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine?
The InChIKey is DORLIFZXPUBDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClFN5O/c1-19(2)25-22(6-3-7-24(25)32)27-26(33)28-23(15-34-27)29(37-16-20-8-9-21(14-20)17-37)36-30(35-28)39-18-31-10-4-12-38(31)13-5-11-31/h3,6-7,15,19-21H,4-5,8-14,16-18H2,1-2H3.
What are the key properties of 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(3-chloro-2-propan-2-ylphenyl)-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-propan-2-ylphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine has a molecular weight of 550.12 g/mol, XLogP of 6.85, 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-propan-2-ylphenyl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 167560391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).