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

C28H34ClFN8O — CID 53377574

IUPAC2-[3-[[4-[6-[5-[(4R)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
SMILESC[C@@H](N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc(CNCCCN=C(N)N)cc4)c(=O)nc3[nH]2)c1
InChIInChI=1S/C28H34ClFN8O/c1-17(31)4-2-5-19-12-22(25(30)23(29)13-19)24-14-20-16-38(28(39)37-26(20)36-24)21-8-6-18(7-9-21)15-34-10-3-11-35-27(32)33/h6-9,12-14,16-17,34H,2-5,10-11,15,31H2,1H3,(H4,32,33,35)(H,36,37,39)/t17-/m1/s1
InChIKeyMPBAOIJBWHRPKA-QGZVFWFLSA-N
MW553.09 g/mol
LogP3.60
Rot. Bonds12

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

2-[3-[[4-[6-[5-[(4R)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine (PubChem CID 53377574) has the molecular formula C28H34ClFN8O and a molecular weight of 553.09 g/mol. Its IUPAC name is 2-[3-[[4-[6-[5-[(4R)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[[4-[6-[5-[(4R)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
PubChem CID53377574
Molecular FormulaC28H34ClFN8O
Molecular Weight553.09 g/mol
Exact Mass552.25
IUPAC Name2-[3-[[4-[6-[5-[(4R)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
SMILESC[C@@H](N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc(CNCCCN=C(N)N)cc4)c(=O)nc3[nH]2)c1
InChIInChI=1S/C28H34ClFN8O/c1-17(31)4-2-5-19-12-22(25(30)23(29)13-19)24-14-20-16-38(28(39)37-26(20)36-24)21-8-6-18(7-9-21)15-34-10-3-11-35-27(32)33/h6-9,12-14,16-17,34H,2-5,10-11,15,31H2,1H3,(H4,32,33,35)(H,36,37,39)/t17-/m1/s1
InChIKeyMPBAOIJBWHRPKA-QGZVFWFLSA-N
XLogP3.60
TPSA153.13 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.09
LogP ≤ 53.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-[6-[5-[(4R)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?
The IUPAC name of 2-[3-[[4-[6-[5-[(4R)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine (CID 53377574) is 2-[3-[[4-[6-[5-[(4R)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine.
What is the SMILES notation for 2-[3-[[4-[6-[5-[(4R)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?
The canonical SMILES for 2-[3-[[4-[6-[5-[(4R)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine is C[C@@H](N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc(CNCCCN=C(N)N)cc4)c(=O)nc3[nH]2)c1.
What is the InChIKey of 2-[3-[[4-[6-[5-[(4R)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?
The InChIKey is MPBAOIJBWHRPKA-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H34ClFN8O/c1-17(31)4-2-5-19-12-22(25(30)23(29)13-19)24-14-20-16-38(28(39)37-26(20)36-24)21-8-6-18(7-9-21)15-34-10-3-11-35-27(32)33/h6-9,12-14,16-17,34H,2-5,10-11,15,31H2,1H3,(H4,32,33,35)(H,36,37,39)/t17-/m1/s1.
What are the key properties of 2-[3-[[4-[6-[5-[(4R)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?
2-[3-[[4-[6-[5-[(4R)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine has a molecular weight of 553.09 g/mol, XLogP of 3.60, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-[6-[5-[(4R)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine is sourced from PubChem (CID 53377574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).