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

C30H38ClFN8O — CID 122428349

IUPAC2-[(3S)-1-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]pentan-3-yl]guanidine
SMILESCC[C@@H](CCNCc1ccc(-n2cc3cc(-c4cc(CCC[C@H](C)N)cc(Cl)c4F)[nH]c3nc2=O)cc1)N=C(N)N
InChIInChI=1S/C30H38ClFN8O/c1-3-22(37-29(34)35)11-12-36-16-19-7-9-23(10-8-19)40-17-21-15-26(38-28(21)39-30(40)41)24-13-20(6-4-5-18(2)33)14-25(31)27(24)32/h7-10,13-15,17-18,22,36H,3-6,11-12,16,33H2,1-2H3,(H4,34,35,37)(H,38,39,41)/t18-,22-/m0/s1
InChIKeyBJCGBWRJZFVINA-AVRDEDQJSA-N
MW581.14 g/mol
LogP4.37
Rot. Bonds13

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

2-[(3S)-1-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]pentan-3-yl]guanidine (PubChem CID 122428349) has the molecular formula C30H38ClFN8O and a molecular weight of 581.14 g/mol. Its IUPAC name is 2-[(3S)-1-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]pentan-3-yl]guanidine.

Molecular Properties

Compound Name2-[(3S)-1-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]pentan-3-yl]guanidine
PubChem CID122428349
Molecular FormulaC30H38ClFN8O
Molecular Weight581.14 g/mol
Exact Mass580.28
IUPAC Name2-[(3S)-1-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]pentan-3-yl]guanidine
SMILESCC[C@@H](CCNCc1ccc(-n2cc3cc(-c4cc(CCC[C@H](C)N)cc(Cl)c4F)[nH]c3nc2=O)cc1)N=C(N)N
InChIInChI=1S/C30H38ClFN8O/c1-3-22(37-29(34)35)11-12-36-16-19-7-9-23(10-8-19)40-17-21-15-26(38-28(21)39-30(40)41)24-13-20(6-4-5-18(2)33)14-25(31)27(24)32/h7-10,13-15,17-18,22,36H,3-6,11-12,16,33H2,1-2H3,(H4,34,35,37)(H,38,39,41)/t18-,22-/m0/s1
InChIKeyBJCGBWRJZFVINA-AVRDEDQJSA-N
XLogP4.37
TPSA153.13 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.14
LogP ≤ 54.37
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-[(3S)-1-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]pentan-3-yl]guanidine?
The IUPAC name of 2-[(3S)-1-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]pentan-3-yl]guanidine (CID 122428349) is 2-[(3S)-1-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]pentan-3-yl]guanidine.
What is the SMILES notation for 2-[(3S)-1-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]pentan-3-yl]guanidine?
The canonical SMILES for 2-[(3S)-1-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]pentan-3-yl]guanidine is CC[C@@H](CCNCc1ccc(-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)-1-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]pentan-3-yl]guanidine?
The InChIKey is BJCGBWRJZFVINA-AVRDEDQJSA-N. The full InChI is InChI=1S/C30H38ClFN8O/c1-3-22(37-29(34)35)11-12-36-16-19-7-9-23(10-8-19)40-17-21-15-26(38-28(21)39-30(40)41)24-13-20(6-4-5-18(2)33)14-25(31)27(24)32/h7-10,13-15,17-18,22,36H,3-6,11-12,16,33H2,1-2H3,(H4,34,35,37)(H,38,39,41)/t18-,22-/m0/s1.
What are the key properties of 2-[(3S)-1-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]pentan-3-yl]guanidine?
2-[(3S)-1-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]pentan-3-yl]guanidine has a molecular weight of 581.14 g/mol, XLogP of 4.37, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]pentan-3-yl]guanidine is sourced from PubChem (CID 122428349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).