6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[2-(2,3,4-triaza-1-azoniacyclopenta-1,3,5-trien-5-yl)ethyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one

C31H34ClFN9O+ — CID 140847804

About 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[2-(2,3,4-triaza-1-azoniacyclopenta-1,3,5-trien-5-yl)ethyl]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-[2-(2,3,4-triaza-1-azoniacyclopenta-1,3,5-trien-5-yl)ethyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one (PubChem CID 140847804) has the molecular formula C31H34ClFN9O+ and a molecular weight of 603.13 g/mol. Its IUPAC name is 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[2-(2,3,4-triaza-1-azoniacyclopenta-1,3,5-trien-5-yl)ethyl]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-[2-(2,3,4-triaza-1-azoniacyclopenta-1,3,5-trien-5-yl)ethyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
• PubChem CID: 140847804
• Molecular Formula: C31H34ClFN9O+
• Molecular Weight: 603.13 g/mol
• Exact Mass: 602.26
• IUPAC Name: 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[2-(2,3,4-triaza-1-azoniacyclopenta-1,3,5-trien-5-yl)ethyl]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](CCC6=[N+]=NN=N6)N5)cc4)c(=O)nc3[nH]2)c1
• InChI: InChI=1S/C31H33ClFN9O/c1-18(34)4-2-5-19-14-24(29(33)25(32)15-19)27-16-21-17-42(31(43)37-30(21)36-27)23-11-8-20(9-12-23)26-7-3-6-22(35-26)10-13-28-38-40-41-39-28/h8-9,11-12,14-18,22,26,35H,2-7,10,13,34H2,1H3/p+1/t18-,22-,26-/m0/s1
• InChIKey: GQJYTJARYLHZOA-DOPYIHRPSA-O
• XLogP: 6.25
• TPSA: 139.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.13
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[2-(2,3,4-triaza-1-azoniacyclopenta-1,3,5-trien-5-yl)ethyl]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-[2-(2,3,4-triaza-1-azoniacyclopenta-1,3,5-trien-5-yl)ethyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one (CID 140847804) is 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[2-(2,3,4-triaza-1-azoniacyclopenta-1,3,5-trien-5-yl)ethyl]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-[2-(2,3,4-triaza-1-azoniacyclopenta-1,3,5-trien-5-yl)ethyl]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-[2-(2,3,4-triaza-1-azoniacyclopenta-1,3,5-trien-5-yl)ethyl]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](CCC6=[N+]=NN=N6)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-[2-(2,3,4-triaza-1-azoniacyclopenta-1,3,5-trien-5-yl)ethyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?

The InChIKey is GQJYTJARYLHZOA-DOPYIHRPSA-O. The full InChI is InChI=1S/C31H33ClFN9O/c1-18(34)4-2-5-19-14-24(29(33)25(32)15-19)27-16-21-17-42(31(43)37-30(21)36-27)23-11-8-20(9-12-23)26-7-3-6-22(35-26)10-13-28-38-40-41-39-28/h8-9,11-12,14-18,22,26,35H,2-7,10,13,34H2,1H3/p+1/t18-,22-,26-/m0/s1.

What are the key properties of 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2S,6S)-6-[2-(2,3,4-triaza-1-azoniacyclopenta-1,3,5-trien-5-yl)ethyl]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-[2-(2,3,4-triaza-1-azoniacyclopenta-1,3,5-trien-5-yl)ethyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one has a molecular weight of 603.13 g/mol, XLogP of 6.25, 10 rotatable bonds, 3 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-[2-(2,3,4-triaza-1-azoniacyclopenta-1,3,5-trien-5-yl)ethyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 140847804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).