2-[3-[1-[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]butylamino]propyl]guanidine;ethane

C33H46ClFN8O — CID 145398425

IUPAC2-[3-[1-[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]butylamino]propyl]guanidine;ethane
SMILESCC.CCCC(NCCCN=C(N)N)c1ccc(-n2cc3cc(-c4cc(CCCC(C)N)cc(Cl)c4F)[nH]c3nc2=O)cc1
InChIInChI=1S/C31H40ClFN8O.C2H6/c1-3-6-26(37-13-5-14-38-30(35)36)21-9-11-23(12-10-21)41-18-22-17-27(39-29(22)40-31(41)42)24-15-20(8-4-7-19(2)34)16-25(32)28(24)33;1-2/h9-12,15-19,26,37H,3-8,13-14,34H2,1-2H3,(H4,35,36,38)(H,39,40,42);1-2H3
InChIKeyPPIHVQOHXTYEPI-UHFFFAOYSA-N
MW625.24 g/mol
LogP5.96
Rot. Bonds14

About 2-[3-[1-[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]butylamino]propyl]guanidine;ethane

2-[3-[1-[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]butylamino]propyl]guanidine;ethane (PubChem CID 145398425) has the molecular formula C33H46ClFN8O and a molecular weight of 625.24 g/mol. Its IUPAC name is 2-[3-[1-[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]butylamino]propyl]guanidine;ethane.

Molecular Properties

Compound Name2-[3-[1-[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]butylamino]propyl]guanidine;ethane
PubChem CID145398425
Molecular FormulaC33H46ClFN8O
Molecular Weight625.24 g/mol
Exact Mass624.35
IUPAC Name2-[3-[1-[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]butylamino]propyl]guanidine;ethane
SMILESCC.CCCC(NCCCN=C(N)N)c1ccc(-n2cc3cc(-c4cc(CCCC(C)N)cc(Cl)c4F)[nH]c3nc2=O)cc1
InChIInChI=1S/C31H40ClFN8O.C2H6/c1-3-6-26(37-13-5-14-38-30(35)36)21-9-11-23(12-10-21)41-18-22-17-27(39-29(22)40-31(41)42)24-15-20(8-4-7-19(2)34)16-25(32)28(24)33;1-2/h9-12,15-19,26,37H,3-8,13-14,34H2,1-2H3,(H4,35,36,38)(H,39,40,42);1-2H3
InChIKeyPPIHVQOHXTYEPI-UHFFFAOYSA-N
XLogP5.96
TPSA153.13 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.24
LogP ≤ 55.96
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-[1-[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]butylamino]propyl]guanidine;ethane?
The IUPAC name of 2-[3-[1-[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]butylamino]propyl]guanidine;ethane (CID 145398425) is 2-[3-[1-[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]butylamino]propyl]guanidine;ethane.
What is the SMILES notation for 2-[3-[1-[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]butylamino]propyl]guanidine;ethane?
The canonical SMILES for 2-[3-[1-[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]butylamino]propyl]guanidine;ethane is CC.CCCC(NCCCN=C(N)N)c1ccc(-n2cc3cc(-c4cc(CCCC(C)N)cc(Cl)c4F)[nH]c3nc2=O)cc1.
What is the InChIKey of 2-[3-[1-[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]butylamino]propyl]guanidine;ethane?
The InChIKey is PPIHVQOHXTYEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40ClFN8O.C2H6/c1-3-6-26(37-13-5-14-38-30(35)36)21-9-11-23(12-10-21)41-18-22-17-27(39-29(22)40-31(41)42)24-15-20(8-4-7-19(2)34)16-25(32)28(24)33;1-2/h9-12,15-19,26,37H,3-8,13-14,34H2,1-2H3,(H4,35,36,38)(H,39,40,42);1-2H3.
What are the key properties of 2-[3-[1-[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]butylamino]propyl]guanidine;ethane?
2-[3-[1-[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]butylamino]propyl]guanidine;ethane has a molecular weight of 625.24 g/mol, XLogP of 5.96, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]butylamino]propyl]guanidine;ethane is sourced from PubChem (CID 145398425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).