2-[(3S,5R)-5-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]hex-1-en-3-yl]guanidine

C31H38ClFN8O — CID 122428608

About 2-[(3S,5R)-5-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]hex-1-en-3-yl]guanidine

2-[(3S,5R)-5-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]hex-1-en-3-yl]guanidine (PubChem CID 122428608) has the molecular formula C31H38ClFN8O and a molecular weight of 593.15 g/mol. Its IUPAC name is 2-[(3S,5R)-5-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]hex-1-en-3-yl]guanidine.

Molecular Properties

• Compound Name: 2-[(3S,5R)-5-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]hex-1-en-3-yl]guanidine
• PubChem CID: 122428608
• Molecular Formula: C31H38ClFN8O
• Molecular Weight: 593.15 g/mol
• Exact Mass: 592.28
• IUPAC Name: 2-[(3S,5R)-5-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]hex-1-en-3-yl]guanidine
• SMILES: C=C[C@H](C[C@@H](C)NCc1ccc(-n2cc3cc(-c4cc(CCC[C@H](C)N)cc(Cl)c4F)[nH]c3nc2=O)cc1)N=C(N)N
• InChI: InChI=1S/C31H38ClFN8O/c1-4-23(38-30(35)36)12-19(3)37-16-20-8-10-24(11-9-20)41-17-22-15-27(39-29(22)40-31(41)42)25-13-21(7-5-6-18(2)34)14-26(32)28(25)33/h4,8-11,13-15,17-19,23,37H,1,5-7,12,16,34H2,2-3H3,(H4,35,36,38)(H,39,40,42)/t18-,19+,23+/m0/s1
• InChIKey: RRJDEBAHNYARDI-YCRNBWNJSA-N
• XLogP: 4.54
• TPSA: 153.13 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	593.15
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5R)-5-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]hex-1-en-3-yl]guanidine?

The IUPAC name of 2-[(3S,5R)-5-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]hex-1-en-3-yl]guanidine (CID 122428608) is 2-[(3S,5R)-5-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]hex-1-en-3-yl]guanidine.

What is the SMILES notation for 2-[(3S,5R)-5-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]hex-1-en-3-yl]guanidine?

The canonical SMILES for 2-[(3S,5R)-5-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]hex-1-en-3-yl]guanidine is C=C[C@H](C[C@@H](C)NCc1ccc(-n2cc3cc(-c4cc(CCC[C@H](C)N)cc(Cl)c4F)[nH]c3nc2=O)cc1)N=C(N)N.

What is the InChIKey of 2-[(3S,5R)-5-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]hex-1-en-3-yl]guanidine?

The InChIKey is RRJDEBAHNYARDI-YCRNBWNJSA-N. The full InChI is InChI=1S/C31H38ClFN8O/c1-4-23(38-30(35)36)12-19(3)37-16-20-8-10-24(11-9-20)41-17-22-15-27(39-29(22)40-31(41)42)25-13-21(7-5-6-18(2)34)14-26(32)28(25)33/h4,8-11,13-15,17-19,23,37H,1,5-7,12,16,34H2,2-3H3,(H4,35,36,38)(H,39,40,42)/t18-,19+,23+/m0/s1.

What are the key properties of 2-[(3S,5R)-5-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]hex-1-en-3-yl]guanidine?

2-[(3S,5R)-5-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]hex-1-en-3-yl]guanidine has a molecular weight of 593.15 g/mol, XLogP of 4.54, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,5R)-5-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]hex-1-en-3-yl]guanidine is sourced from PubChem (CID 122428608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).