6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[(pyridazin-3-ylmethylamino)methyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one

C34H38ClFN8O — CID 122541090

About 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[(pyridazin-3-ylmethylamino)methyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one

6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[(pyridazin-3-ylmethylamino)methyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one (PubChem CID 122541090) has the molecular formula C34H38ClFN8O and a molecular weight of 629.18 g/mol. Its IUPAC name is 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[(pyridazin-3-ylmethylamino)methyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[(pyridazin-3-ylmethylamino)methyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
• PubChem CID: 122541090
• Molecular Formula: C34H38ClFN8O
• Molecular Weight: 629.18 g/mol
• Exact Mass: 628.28
• IUPAC Name: 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[(pyridazin-3-ylmethylamino)methyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
• SMILES: C[C@H](N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc([C@@H]5CCC[C@@H](CNCc6cccnn6)N5)cc4)c(=O)nc3[nH]2)c1
• InChI: InChI=1S/C34H38ClFN8O/c1-21(37)5-2-6-22-15-28(32(36)29(35)16-22)31-17-24-20-44(34(45)42-33(24)41-31)27-12-10-23(11-13-27)30-9-3-7-25(40-30)18-38-19-26-8-4-14-39-43-26/h4,8,10-17,20-21,25,30,38,40H,2-3,5-7,9,18-19,37H2,1H3,(H,41,42,45)/t21-,25-,30-/m0/s1
• InChIKey: CQBTTZMCNIMYFP-YJHYVVDTSA-N
• XLogP: 5.61
• TPSA: 126.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.18
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[(pyridazin-3-ylmethylamino)methyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?

The IUPAC name of 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[(pyridazin-3-ylmethylamino)methyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one (CID 122541090) is 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[(pyridazin-3-ylmethylamino)methyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[(pyridazin-3-ylmethylamino)methyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?

The canonical SMILES for 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[(pyridazin-3-ylmethylamino)methyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one is C[C@H](N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc([C@@H]5CCC[C@@H](CNCc6cccnn6)N5)cc4)c(=O)nc3[nH]2)c1.

What is the InChIKey of 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[(pyridazin-3-ylmethylamino)methyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?

The InChIKey is CQBTTZMCNIMYFP-YJHYVVDTSA-N. The full InChI is InChI=1S/C34H38ClFN8O/c1-21(37)5-2-6-22-15-28(32(36)29(35)16-22)31-17-24-20-44(34(45)42-33(24)41-31)27-12-10-23(11-13-27)30-9-3-7-25(40-30)18-38-19-26-8-4-14-39-43-26/h4,8,10-17,20-21,25,30,38,40H,2-3,5-7,9,18-19,37H2,1H3,(H,41,42,45)/t21-,25-,30-/m0/s1.

What are the key properties of 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[(pyridazin-3-ylmethylamino)methyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?

6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[(pyridazin-3-ylmethylamino)methyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one has a molecular weight of 629.18 g/mol, XLogP of 5.61, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[(pyridazin-3-ylmethylamino)methyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 122541090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).