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

C34H40ClFN10O2 — CID 122541102

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

2-[(3R)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-[(4-oxo-1H-pyridin-2-yl)amino]butyl]guanidine (PubChem CID 122541102) has the molecular formula C34H40ClFN10O2 and a molecular weight of 675.21 g/mol. Its IUPAC name is 2-[(3R)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-[(4-oxo-1H-pyridin-2-yl)amino]butyl]guanidine.

Molecular Properties

• Compound Name: 2-[(3R)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-[(4-oxo-1H-pyridin-2-yl)amino]butyl]guanidine
• PubChem CID: 122541102
• Molecular Formula: C34H40ClFN10O2
• Molecular Weight: 675.21 g/mol
• Exact Mass: 674.30
• IUPAC Name: 2-[(3R)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-[(4-oxo-1H-pyridin-2-yl)amino]butyl]guanidine
• SMILES: C[C@H](N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc(CN[C@H](CCN=C(N)N)CNc5cc(=O)cc[nH]5)cc4)c(=O)nc3[nH]2)c1
• InChI: InChI=1S/C34H40ClFN10O2/c1-20(37)3-2-4-22-13-27(31(36)28(35)14-22)29-15-23-19-46(34(48)45-32(23)44-29)25-7-5-21(6-8-25)17-42-24(9-11-41-33(38)39)18-43-30-16-26(47)10-12-40-30/h5-8,10,12-16,19-20,24,42H,2-4,9,11,17-18,37H2,1H3,(H4,38,39,41)(H2,40,43,47)(H,44,45,48)/t20-,24+/m0/s1
• InChIKey: OQSPVUATYJNKLD-GBXCKJPGSA-N
• XLogP: 3.77
• TPSA: 198.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.21
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 2-[(3R)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-[(4-oxo-1H-pyridin-2-yl)amino]butyl]guanidine (CID 122541102) is 2-[(3R)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-[(4-oxo-1H-pyridin-2-yl)amino]butyl]guanidine.

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

The canonical SMILES for 2-[(3R)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-[(4-oxo-1H-pyridin-2-yl)amino]butyl]guanidine is C[C@H](N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc(CN[C@H](CCN=C(N)N)CNc5cc(=O)cc[nH]5)cc4)c(=O)nc3[nH]2)c1.

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

The InChIKey is OQSPVUATYJNKLD-GBXCKJPGSA-N. The full InChI is InChI=1S/C34H40ClFN10O2/c1-20(37)3-2-4-22-13-27(31(36)28(35)14-22)29-15-23-19-46(34(48)45-32(23)44-29)25-7-5-21(6-8-25)17-42-24(9-11-41-33(38)39)18-43-30-16-26(47)10-12-40-30/h5-8,10,12-16,19-20,24,42H,2-4,9,11,17-18,37H2,1H3,(H4,38,39,41)(H2,40,43,47)(H,44,45,48)/t20-,24+/m0/s1.

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

2-[(3R)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-[(4-oxo-1H-pyridin-2-yl)amino]butyl]guanidine has a molecular weight of 675.21 g/mol, XLogP of 3.77, 15 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-3-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-4-[(4-oxo-1H-pyridin-2-yl)amino]butyl]guanidine is sourced from PubChem (CID 122541102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).