2-[(2R)-2-[[4-[6-[5-(4-amino-4-methylpentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(diaminomethylideneamino)butyl]guanidine

C31H40ClFN10O2 — CID 122541007

About 2-[(2R)-2-[[4-[6-[5-(4-amino-4-methylpentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(diaminomethylideneamino)butyl]guanidine

2-[(2R)-2-[[4-[6-[5-(4-amino-4-methylpentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(diaminomethylideneamino)butyl]guanidine (PubChem CID 122541007) has the molecular formula C31H40ClFN10O2 and a molecular weight of 639.18 g/mol. Its IUPAC name is 2-[(2R)-2-[[4-[6-[5-(4-amino-4-methylpentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(diaminomethylideneamino)butyl]guanidine.

Molecular Properties

• Compound Name: 2-[(2R)-2-[[4-[6-[5-(4-amino-4-methylpentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(diaminomethylideneamino)butyl]guanidine
• PubChem CID: 122541007
• Molecular Formula: C31H40ClFN10O2
• Molecular Weight: 639.18 g/mol
• Exact Mass: 638.30
• IUPAC Name: 2-[(2R)-2-[[4-[6-[5-(4-amino-4-methylpentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(diaminomethylideneamino)butyl]guanidine
• SMILES: CC(C)(N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc(CO[C@H](CCN=C(N)N)CN=C(N)N)cc4)c(=O)nc3[nH]2)c1
• InChI: InChI=1S/C31H40ClFN10O2/c1-31(2,38)10-3-4-19-12-23(26(33)24(32)13-19)25-14-20-16-43(30(44)42-27(20)41-25)21-7-5-18(6-8-21)17-45-22(15-40-29(36)37)9-11-39-28(34)35/h5-8,12-14,16,22H,3-4,9-11,15,17,38H2,1-2H3,(H4,34,35,39)(H4,36,37,40)(H,41,42,44)/t22-/m1/s1
• InChIKey: RVKBLOMTIRMZFF-JOCHJYFZSA-N
• XLogP: 3.06
• TPSA: 214.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.18
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	6
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 2-[(2R)-2-[[4-[6-[5-(4-amino-4-methylpentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(diaminomethylideneamino)butyl]guanidine?

The IUPAC name of 2-[(2R)-2-[[4-[6-[5-(4-amino-4-methylpentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(diaminomethylideneamino)butyl]guanidine (CID 122541007) is 2-[(2R)-2-[[4-[6-[5-(4-amino-4-methylpentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(diaminomethylideneamino)butyl]guanidine.

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

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

What is the InChIKey of 2-[(2R)-2-[[4-[6-[5-(4-amino-4-methylpentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(diaminomethylideneamino)butyl]guanidine?

The InChIKey is RVKBLOMTIRMZFF-JOCHJYFZSA-N. The full InChI is InChI=1S/C31H40ClFN10O2/c1-31(2,38)10-3-4-19-12-23(26(33)24(32)13-19)25-14-20-16-43(30(44)42-27(20)41-25)21-7-5-18(6-8-21)17-45-22(15-40-29(36)37)9-11-39-28(34)35/h5-8,12-14,16,22H,3-4,9-11,15,17,38H2,1-2H3,(H4,34,35,39)(H4,36,37,40)(H,41,42,44)/t22-/m1/s1.

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

2-[(2R)-2-[[4-[6-[5-(4-amino-4-methylpentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(diaminomethylideneamino)butyl]guanidine has a molecular weight of 639.18 g/mol, XLogP of 3.06, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-2-[[4-[6-[5-(4-amino-4-methylpentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(diaminomethylideneamino)butyl]guanidine is sourced from PubChem (CID 122541007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).