N-[2-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl]acetamide

C32H38ClFN6O2 — CID 122428641

About N-[2-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl]acetamide

N-[2-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl]acetamide (PubChem CID 122428641) has the molecular formula C32H38ClFN6O2 and a molecular weight of 593.15 g/mol. Its IUPAC name is N-[2-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl]acetamide
• PubChem CID: 122428641
• Molecular Formula: C32H38ClFN6O2
• Molecular Weight: 593.15 g/mol
• Exact Mass: 592.27
• IUPAC Name: N-[2-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl]acetamide
• SMILES: CC(=O)NCC[C@@H]1CCC[C@@H](c2ccc(-n3cc4cc(-c5cc(CCC[C@H](C)N)cc(Cl)c5F)[nH]c4nc3=O)cc2)N1
• InChI: InChI=1S/C32H38ClFN6O2/c1-19(35)5-3-6-21-15-26(30(34)27(33)16-21)29-17-23-18-40(32(42)39-31(23)38-29)25-11-9-22(10-12-25)28-8-4-7-24(37-28)13-14-36-20(2)41/h9-12,15-19,24,28,37H,3-8,13-14,35H2,1-2H3,(H,36,41)(H,38,39,42)/t19-,24-,28-/m0/s1
• InChIKey: LRACHRNSGANHFF-LLIYUYTPSA-N
• XLogP: 5.55
• TPSA: 117.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.15
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl]acetamide?

The IUPAC name of N-[2-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl]acetamide (CID 122428641) is N-[2-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl]acetamide.

What is the SMILES notation for N-[2-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl]acetamide?

The canonical SMILES for N-[2-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl]acetamide is CC(=O)NCC[C@@H]1CCC[C@@H](c2ccc(-n3cc4cc(-c5cc(CCC[C@H](C)N)cc(Cl)c5F)[nH]c4nc3=O)cc2)N1.

What is the InChIKey of N-[2-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl]acetamide?

The InChIKey is LRACHRNSGANHFF-LLIYUYTPSA-N. The full InChI is InChI=1S/C32H38ClFN6O2/c1-19(35)5-3-6-21-15-26(30(34)27(33)16-21)29-17-23-18-40(32(42)39-31(23)38-29)25-11-9-22(10-12-25)28-8-4-7-24(37-28)13-14-36-20(2)41/h9-12,15-19,24,28,37H,3-8,13-14,35H2,1-2H3,(H,36,41)(H,38,39,42)/t19-,24-,28-/m0/s1.

What are the key properties of N-[2-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl]acetamide?

N-[2-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl]acetamide has a molecular weight of 593.15 g/mol, XLogP of 5.55, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl]acetamide is sourced from PubChem (CID 122428641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).