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]methanimidamide

C31H37ClFN7O — CID 122428293

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]methanimidamide

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]methanimidamide (PubChem CID 122428293) has the molecular formula C31H37ClFN7O and a molecular weight of 578.14 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]methanimidamide.

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]methanimidamide
• PubChem CID: 122428293
• Molecular Formula: C31H37ClFN7O
• Molecular Weight: 578.14 g/mol
• Exact Mass: 577.27
• 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]methanimidamide
• SMILES: C[C@H](N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc([C@@H]5CCC[C@@H](CC/N=C/N)N5)cc4)c(=O)nc3[nH]2)c1
• InChI: InChI=1S/C31H37ClFN7O/c1-19(35)4-2-5-20-14-25(29(33)26(32)15-20)28-16-22-17-40(31(41)39-30(22)38-28)24-10-8-21(9-11-24)27-7-3-6-23(37-27)12-13-36-18-34/h8-11,14-19,23,27,37H,2-7,12-13,35H2,1H3,(H2,34,36)(H,38,39,41)/t19-,23-,27-/m0/s1
• InChIKey: RXJNWLLPOABLMO-UHORWHLBSA-N
• XLogP: 5.40
• TPSA: 127.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.14
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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]methanimidamide?

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]methanimidamide (CID 122428293) 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]methanimidamide.

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]methanimidamide?

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]methanimidamide is C[C@H](N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc([C@@H]5CCC[C@@H](CC/N=C/N)N5)cc4)c(=O)nc3[nH]2)c1.

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]methanimidamide?

The InChIKey is RXJNWLLPOABLMO-UHORWHLBSA-N. The full InChI is InChI=1S/C31H37ClFN7O/c1-19(35)4-2-5-20-14-25(29(33)26(32)15-20)28-16-22-17-40(31(41)39-30(22)38-28)24-10-8-21(9-11-24)27-7-3-6-23(37-27)12-13-36-18-34/h8-11,14-19,23,27,37H,2-7,12-13,35H2,1H3,(H2,34,36)(H,38,39,41)/t19-,23-,27-/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]methanimidamide?

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]methanimidamide has a molecular weight of 578.14 g/mol, XLogP of 5.40, 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]methanimidamide is sourced from PubChem (CID 122428293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).