N'-[(3R)-4-(1-aminoethylideneamino)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]butyl]ethanimidamide

C32H40ClFN8O2 — CID 122541013

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

N'-[(3R)-4-(1-aminoethylideneamino)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]butyl]ethanimidamide (PubChem CID 122541013) has the molecular formula C32H40ClFN8O2 and a molecular weight of 623.18 g/mol. Its IUPAC name is N'-[(3R)-4-(1-aminoethylideneamino)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]butyl]ethanimidamide.

Molecular Properties

• Compound Name: N'-[(3R)-4-(1-aminoethylideneamino)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]butyl]ethanimidamide
• PubChem CID: 122541013
• Molecular Formula: C32H40ClFN8O2
• Molecular Weight: 623.18 g/mol
• Exact Mass: 622.29
• IUPAC Name: N'-[(3R)-4-(1-aminoethylideneamino)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]butyl]ethanimidamide
• SMILES: C/C(N)=N\CC[C@H](C/N=C(\C)N)OCc1ccc(-n2cc3cc(-c4cc(CCC[C@H](C)N)cc(Cl)c4F)[nH]c3nc2=O)cc1
• InChI: InChI=1S/C32H40ClFN8O2/c1-19(35)5-4-6-23-13-27(30(34)28(33)14-23)29-15-24-17-42(32(43)41-31(24)40-29)25-9-7-22(8-10-25)18-44-26(16-39-21(3)37)11-12-38-20(2)36/h7-10,13-15,17,19,26H,4-6,11-12,16,18,35H2,1-3H3,(H2,36,38)(H2,37,39)(H,40,41,43)/t19-,26+/m0/s1
• InChIKey: UVEATAYVFSRCEQ-AFMDSPMNSA-N
• XLogP: 4.87
• TPSA: 162.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.18
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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'-[(3R)-4-(1-aminoethylideneamino)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]butyl]ethanimidamide?

The IUPAC name of N'-[(3R)-4-(1-aminoethylideneamino)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]butyl]ethanimidamide (CID 122541013) is N'-[(3R)-4-(1-aminoethylideneamino)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]butyl]ethanimidamide.

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

The canonical SMILES for N'-[(3R)-4-(1-aminoethylideneamino)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]butyl]ethanimidamide is C/C(N)=N\CC[C@H](C/N=C(\C)N)OCc1ccc(-n2cc3cc(-c4cc(CCC[C@H](C)N)cc(Cl)c4F)[nH]c3nc2=O)cc1.

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

The InChIKey is UVEATAYVFSRCEQ-AFMDSPMNSA-N. The full InChI is InChI=1S/C32H40ClFN8O2/c1-19(35)5-4-6-23-13-27(30(34)28(33)14-23)29-15-24-17-42(32(43)41-31(24)40-29)25-9-7-22(8-10-25)18-44-26(16-39-21(3)37)11-12-38-20(2)36/h7-10,13-15,17,19,26H,4-6,11-12,16,18,35H2,1-3H3,(H2,36,38)(H2,37,39)(H,40,41,43)/t19-,26+/m0/s1.

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

N'-[(3R)-4-(1-aminoethylideneamino)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]butyl]ethanimidamide has a molecular weight of 623.18 g/mol, XLogP of 4.87, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(3R)-4-(1-aminoethylideneamino)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]butyl]ethanimidamide is sourced from PubChem (CID 122541013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).