N'-[3-[1-[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-fluorophenyl]butylamino]propyl]ethanimidamide

C32H40ClF2N7O — CID 145398168

IUPACN'-[3-[1-[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-fluorophenyl]butylamino]propyl]ethanimidamide
SMILESCCCC(NCCC/N=C(\C)N)c1ccc(-n2cc3cc(-c4cc(CCCC(C)N)cc(Cl)c4F)[nH]c3nc2=O)cc1F
InChIInChI=1S/C32H40ClF2N7O/c1-4-7-28(39-13-6-12-38-20(3)37)24-11-10-23(17-27(24)34)42-18-22-16-29(40-31(22)41-32(42)43)25-14-21(9-5-8-19(2)36)15-26(33)30(25)35/h10-11,14-19,28,39H,4-9,12-13,36H2,1-3H3,(H2,37,38)(H,40,41,43)
InChIKeyZCZPAYLXKTTWOK-UHFFFAOYSA-N
MW612.17 g/mol
LogP6.18
Rot. Bonds14

About N'-[3-[1-[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-fluorophenyl]butylamino]propyl]ethanimidamide

N'-[3-[1-[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-fluorophenyl]butylamino]propyl]ethanimidamide (PubChem CID 145398168) has the molecular formula C32H40ClF2N7O and a molecular weight of 612.17 g/mol. Its IUPAC name is N'-[3-[1-[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-fluorophenyl]butylamino]propyl]ethanimidamide.

Molecular Properties

Compound NameN'-[3-[1-[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-fluorophenyl]butylamino]propyl]ethanimidamide
PubChem CID145398168
Molecular FormulaC32H40ClF2N7O
Molecular Weight612.17 g/mol
Exact Mass611.30
IUPAC NameN'-[3-[1-[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-fluorophenyl]butylamino]propyl]ethanimidamide
SMILESCCCC(NCCC/N=C(\C)N)c1ccc(-n2cc3cc(-c4cc(CCCC(C)N)cc(Cl)c4F)[nH]c3nc2=O)cc1F
InChIInChI=1S/C32H40ClF2N7O/c1-4-7-28(39-13-6-12-38-20(3)37)24-11-10-23(17-27(24)34)42-18-22-16-29(40-31(22)41-32(42)43)25-14-21(9-5-8-19(2)36)15-26(33)30(25)35/h10-11,14-19,28,39H,4-9,12-13,36H2,1-3H3,(H2,37,38)(H,40,41,43)
InChIKeyZCZPAYLXKTTWOK-UHFFFAOYSA-N
XLogP6.18
TPSA127.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.17
LogP ≤ 56.18
H-Bond Donors ≤ 54
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 N'-[3-[1-[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-fluorophenyl]butylamino]propyl]ethanimidamide?
The IUPAC name of N'-[3-[1-[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-fluorophenyl]butylamino]propyl]ethanimidamide (CID 145398168) is N'-[3-[1-[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-fluorophenyl]butylamino]propyl]ethanimidamide.
What is the SMILES notation for N'-[3-[1-[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-fluorophenyl]butylamino]propyl]ethanimidamide?
The canonical SMILES for N'-[3-[1-[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-fluorophenyl]butylamino]propyl]ethanimidamide is CCCC(NCCC/N=C(\C)N)c1ccc(-n2cc3cc(-c4cc(CCCC(C)N)cc(Cl)c4F)[nH]c3nc2=O)cc1F.
What is the InChIKey of N'-[3-[1-[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-fluorophenyl]butylamino]propyl]ethanimidamide?
The InChIKey is ZCZPAYLXKTTWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40ClF2N7O/c1-4-7-28(39-13-6-12-38-20(3)37)24-11-10-23(17-27(24)34)42-18-22-16-29(40-31(22)41-32(42)43)25-14-21(9-5-8-19(2)36)15-26(33)30(25)35/h10-11,14-19,28,39H,4-9,12-13,36H2,1-3H3,(H2,37,38)(H,40,41,43).
What are the key properties of N'-[3-[1-[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-fluorophenyl]butylamino]propyl]ethanimidamide?
N'-[3-[1-[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-fluorophenyl]butylamino]propyl]ethanimidamide has a molecular weight of 612.17 g/mol, XLogP of 6.18, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[1-[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]-2-fluorophenyl]butylamino]propyl]ethanimidamide is sourced from PubChem (CID 145398168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).