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

C33H38ClFN8O — CID 122428838

About 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2R,6R)-6-[2-(1H-imidazol-2-ylamino)ethyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one

6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2R,6R)-6-[2-(1H-imidazol-2-ylamino)ethyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one (PubChem CID 122428838) has the molecular formula C33H38ClFN8O and a molecular weight of 617.17 g/mol. Its IUPAC name is 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2R,6R)-6-[2-(1H-imidazol-2-ylamino)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-[(2R,6R)-6-[2-(1H-imidazol-2-ylamino)ethyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
• PubChem CID: 122428838
• Molecular Formula: C33H38ClFN8O
• Molecular Weight: 617.17 g/mol
• Exact Mass: 616.28
• IUPAC Name: 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2R,6R)-6-[2-(1H-imidazol-2-ylamino)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](CCNc6ncc[nH]6)N5)cc4)c(=O)nc3[nH]2)c1
• InChI: InChI=1S/C33H38ClFN8O/c1-20(36)4-2-5-21-16-26(30(35)27(34)17-21)29-18-23-19-43(33(44)42-31(23)41-29)25-10-8-22(9-11-25)28-7-3-6-24(40-28)12-13-37-32-38-14-15-39-32/h8-11,14-20,24,28,40H,2-7,12-13,36H2,1H3,(H2,37,38,39)(H,41,42,44)/t20-,24+,28+/m0/s1
• InChIKey: MEKPRZGOMXGHJU-MUXSNRJPSA-N
• XLogP: 6.25
• TPSA: 129.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.17
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2R,6R)-6-[2-(1H-imidazol-2-ylamino)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-[(2R,6R)-6-[2-(1H-imidazol-2-ylamino)ethyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one (CID 122428838) is 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2R,6R)-6-[2-(1H-imidazol-2-ylamino)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-[(2R,6R)-6-[2-(1H-imidazol-2-ylamino)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-[(2R,6R)-6-[2-(1H-imidazol-2-ylamino)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](CCNc6ncc[nH]6)N5)cc4)c(=O)nc3[nH]2)c1.

What is the InChIKey of 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2R,6R)-6-[2-(1H-imidazol-2-ylamino)ethyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?

The InChIKey is MEKPRZGOMXGHJU-MUXSNRJPSA-N. The full InChI is InChI=1S/C33H38ClFN8O/c1-20(36)4-2-5-21-16-26(30(35)27(34)17-21)29-18-23-19-43(33(44)42-31(23)41-29)25-10-8-22(9-11-25)28-7-3-6-24(40-28)12-13-37-32-38-14-15-39-32/h8-11,14-20,24,28,40H,2-7,12-13,36H2,1H3,(H2,37,38,39)(H,41,42,44)/t20-,24+,28+/m0/s1.

What are the key properties of 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2R,6R)-6-[2-(1H-imidazol-2-ylamino)ethyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?

6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2R,6R)-6-[2-(1H-imidazol-2-ylamino)ethyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one has a molecular weight of 617.17 g/mol, XLogP of 6.25, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-3-[4-[(2R,6R)-6-[2-(1H-imidazol-2-ylamino)ethyl]piperidin-2-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 122428838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).