4-[8-chloro-5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-2-yl]-5-methylnaphthalen-2-ol

C32H34ClFN6O2 — CID 163802427

About 4-[8-chloro-5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-2-yl]-5-methylnaphthalen-2-ol

4-[8-chloro-5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-2-yl]-5-methylnaphthalen-2-ol (PubChem CID 163802427) has the molecular formula C32H34ClFN6O2 and a molecular weight of 589.12 g/mol. Its IUPAC name is 4-[8-chloro-5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-2-yl]-5-methylnaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[8-chloro-5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-2-yl]-5-methylnaphthalen-2-ol
• PubChem CID: 163802427
• Molecular Formula: C32H34ClFN6O2
• Molecular Weight: 589.12 g/mol
• Exact Mass: 588.24
• IUPAC Name: 4-[8-chloro-5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-2-yl]-5-methylnaphthalen-2-ol
• SMILES: Cc1cccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)c(Cl)c4n3)c12
• InChI: InChI=1S/C32H34ClFN6O2/c1-18-4-2-5-19-10-23(41)11-24(26(18)19)29-35-13-25-28(37-29)27(33)31(38-30(25)39-15-21-6-7-22(16-39)36-21)42-17-32-8-3-9-40(32)14-20(34)12-32/h2,4-5,10-11,13,20-22,36,41H,3,6-9,12,14-17H2,1H3/t20-,21?,22?,32+/m1/s1
• InChIKey: NGDRTUAZVOIBIO-SBWXFZFZSA-N
• XLogP: 5.41
• TPSA: 86.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.12
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[8-chloro-5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-2-yl]-5-methylnaphthalen-2-ol?

The IUPAC name of 4-[8-chloro-5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-2-yl]-5-methylnaphthalen-2-ol (CID 163802427) is 4-[8-chloro-5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-2-yl]-5-methylnaphthalen-2-ol.

What is the SMILES notation for 4-[8-chloro-5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-2-yl]-5-methylnaphthalen-2-ol?

The canonical SMILES for 4-[8-chloro-5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-2-yl]-5-methylnaphthalen-2-ol is Cc1cccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)c(Cl)c4n3)c12.

What is the InChIKey of 4-[8-chloro-5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-2-yl]-5-methylnaphthalen-2-ol?

The InChIKey is NGDRTUAZVOIBIO-SBWXFZFZSA-N. The full InChI is InChI=1S/C32H34ClFN6O2/c1-18-4-2-5-19-10-23(41)11-24(26(18)19)29-35-13-25-28(37-29)27(33)31(38-30(25)39-15-21-6-7-22(16-39)36-21)42-17-32-8-3-9-40(32)14-20(34)12-32/h2,4-5,10-11,13,20-22,36,41H,3,6-9,12,14-17H2,1H3/t20-,21?,22?,32+/m1/s1.

What are the key properties of 4-[8-chloro-5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-2-yl]-5-methylnaphthalen-2-ol?

4-[8-chloro-5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-2-yl]-5-methylnaphthalen-2-ol has a molecular weight of 589.12 g/mol, XLogP of 5.41, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-chloro-5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-2-yl]-5-methylnaphthalen-2-ol is sourced from PubChem (CID 163802427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).