N'-[3-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-hydroxy-2,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl]-2-fluorophenyl]ethyl]amino]propyl]-2-fluoroethanimidamide

C30H37ClF3N7O — CID 166718560

About N'-[3-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-hydroxy-2,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl]-2-fluorophenyl]ethyl]amino]propyl]-2-fluoroethanimidamide

N'-[3-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-hydroxy-2,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl]-2-fluorophenyl]ethyl]amino]propyl]-2-fluoroethanimidamide (PubChem CID 166718560) has the molecular formula C30H37ClF3N7O and a molecular weight of 604.12 g/mol. Its IUPAC name is N'-[3-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-hydroxy-2,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl]-2-fluorophenyl]ethyl]amino]propyl]-2-fluoroethanimidamide.

Molecular Properties

• Compound Name: N'-[3-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-hydroxy-2,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl]-2-fluorophenyl]ethyl]amino]propyl]-2-fluoroethanimidamide
• PubChem CID: 166718560
• Molecular Formula: C30H37ClF3N7O
• Molecular Weight: 604.12 g/mol
• Exact Mass: 603.27
• IUPAC Name: N'-[3-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-hydroxy-2,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl]-2-fluorophenyl]ethyl]amino]propyl]-2-fluoroethanimidamide
• SMILES: C[C@H](N)CCCc1cc(Cl)c(F)c(-c2cc3c([nH]2)=NC(O)N(c2ccc([C@H](C)NCCC/N=C(/N)CF)c(F)c2)C=3)c1
• InChI: InChI=1S/C30H37ClF3N7O/c1-17(35)5-3-6-19-11-23(28(34)24(31)12-19)26-13-20-16-41(30(42)40-29(20)39-26)21-7-8-22(25(33)14-21)18(2)37-9-4-10-38-27(36)15-32/h7-8,11-14,16-18,30,37,42H,3-6,9-10,15,35H2,1-2H3,(H2,36,38)(H,39,40)/t17-,18-,30?/m0/s1
• InChIKey: DGHNDIOOOVKPSS-MZRUWNRUSA-N
• XLogP: 3.80
• TPSA: 128.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.12
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-hydroxy-2,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl]-2-fluorophenyl]ethyl]amino]propyl]-2-fluoroethanimidamide?

The IUPAC name of N'-[3-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-hydroxy-2,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl]-2-fluorophenyl]ethyl]amino]propyl]-2-fluoroethanimidamide (CID 166718560) is N'-[3-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-hydroxy-2,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl]-2-fluorophenyl]ethyl]amino]propyl]-2-fluoroethanimidamide.

What is the SMILES notation for N'-[3-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-hydroxy-2,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl]-2-fluorophenyl]ethyl]amino]propyl]-2-fluoroethanimidamide?

The canonical SMILES for N'-[3-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-hydroxy-2,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl]-2-fluorophenyl]ethyl]amino]propyl]-2-fluoroethanimidamide is C[C@H](N)CCCc1cc(Cl)c(F)c(-c2cc3c([nH]2)=NC(O)N(c2ccc([C@H](C)NCCC/N=C(/N)CF)c(F)c2)C=3)c1.

What is the InChIKey of N'-[3-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-hydroxy-2,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl]-2-fluorophenyl]ethyl]amino]propyl]-2-fluoroethanimidamide?

The InChIKey is DGHNDIOOOVKPSS-MZRUWNRUSA-N. The full InChI is InChI=1S/C30H37ClF3N7O/c1-17(35)5-3-6-19-11-23(28(34)24(31)12-19)26-13-20-16-41(30(42)40-29(20)39-26)21-7-8-22(25(33)14-21)18(2)37-9-4-10-38-27(36)15-32/h7-8,11-14,16-18,30,37,42H,3-6,9-10,15,35H2,1-2H3,(H2,36,38)(H,39,40)/t17-,18-,30?/m0/s1.

What are the key properties of N'-[3-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-hydroxy-2,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl]-2-fluorophenyl]ethyl]amino]propyl]-2-fluoroethanimidamide?

N'-[3-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-hydroxy-2,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl]-2-fluorophenyl]ethyl]amino]propyl]-2-fluoroethanimidamide has a molecular weight of 604.12 g/mol, XLogP of 3.80, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-hydroxy-2,7-dihydropyrrolo[2,3-d]pyrimidin-3-yl]-2-fluorophenyl]ethyl]amino]propyl]-2-fluoroethanimidamide is sourced from PubChem (CID 166718560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).