N'-[3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]-2-(3-fluoropyrrolidin-1-yl)ethanimidamide

C33H41ClF2N8O — CID 138735160

About N'-[3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]-2-(3-fluoropyrrolidin-1-yl)ethanimidamide

N'-[3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]-2-(3-fluoropyrrolidin-1-yl)ethanimidamide (PubChem CID 138735160) has the molecular formula C33H41ClF2N8O and a molecular weight of 639.20 g/mol. Its IUPAC name is N'-[3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]-2-(3-fluoropyrrolidin-1-yl)ethanimidamide.

Molecular Properties

• Compound Name: N'-[3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]-2-(3-fluoropyrrolidin-1-yl)ethanimidamide
• PubChem CID: 138735160
• Molecular Formula: C33H41ClF2N8O
• Molecular Weight: 639.20 g/mol
• Exact Mass: 638.31
• IUPAC Name: N'-[3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]-2-(3-fluoropyrrolidin-1-yl)ethanimidamide
• SMILES: C[C@H](N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc(CNCCC/N=C(\N)CN5CCC(F)C5)cc4)c(=O)nc3[nH]2)c1
• InChI: InChI=1S/C33H41ClF2N8O/c1-21(37)4-2-5-23-14-27(31(36)28(34)15-23)29-16-24-18-44(33(45)42-32(24)41-29)26-8-6-22(7-9-26)17-39-11-3-12-40-30(38)20-43-13-10-25(35)19-43/h6-9,14-16,18,21,25,39H,2-5,10-13,17,19-20,37H2,1H3,(H2,38,40)(H,41,42,45)/t21-,25?/m0/s1
• InChIKey: KPVOGXOUIGWVHU-BWDMCYIDSA-N
• XLogP: 4.72
• TPSA: 130.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.20
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]-2-(3-fluoropyrrolidin-1-yl)ethanimidamide?

The IUPAC name of N'-[3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]-2-(3-fluoropyrrolidin-1-yl)ethanimidamide (CID 138735160) is N'-[3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]-2-(3-fluoropyrrolidin-1-yl)ethanimidamide.

What is the SMILES notation for N'-[3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]-2-(3-fluoropyrrolidin-1-yl)ethanimidamide?

The canonical SMILES for N'-[3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]-2-(3-fluoropyrrolidin-1-yl)ethanimidamide is C[C@H](N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc(CNCCC/N=C(\N)CN5CCC(F)C5)cc4)c(=O)nc3[nH]2)c1.

What is the InChIKey of N'-[3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]-2-(3-fluoropyrrolidin-1-yl)ethanimidamide?

The InChIKey is KPVOGXOUIGWVHU-BWDMCYIDSA-N. The full InChI is InChI=1S/C33H41ClF2N8O/c1-21(37)4-2-5-23-14-27(31(36)28(34)15-23)29-16-24-18-44(33(45)42-32(24)41-29)26-8-6-22(7-9-26)17-39-11-3-12-40-30(38)20-43-13-10-25(35)19-43/h6-9,14-16,18,21,25,39H,2-5,10-13,17,19-20,37H2,1H3,(H2,38,40)(H,41,42,45)/t21-,25?/m0/s1.

What are the key properties of N'-[3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]-2-(3-fluoropyrrolidin-1-yl)ethanimidamide?

N'-[3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]-2-(3-fluoropyrrolidin-1-yl)ethanimidamide has a molecular weight of 639.20 g/mol, XLogP of 4.72, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]-2-(3-fluoropyrrolidin-1-yl)ethanimidamide is sourced from PubChem (CID 138735160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).