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

C31H39ClFN7O2 — CID 145398274

IUPACN'-[3-[[1-[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-methoxyethyl]amino]propyl]ethanimidamide
SMILESCOCC(NCCC/N=C(\C)N)c1ccc(-n2cc3cc(-c4cc(CCCC(C)N)cc(Cl)c4F)[nH]c3nc2=O)cc1
InChIInChI=1S/C31H39ClFN7O2/c1-19(34)6-4-7-21-14-25(29(33)26(32)15-21)27-16-23-17-40(31(41)39-30(23)38-27)24-10-8-22(9-11-24)28(18-42-3)37-13-5-12-36-20(2)35/h8-11,14-17,19,28,37H,4-7,12-13,18,34H2,1-3H3,(H2,35,36)(H,38,39,41)
InChIKeyGPVCAYGWUFIQTQ-UHFFFAOYSA-N
MW596.15 g/mol
LogP4.89
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]phenyl]-2-methoxyethyl]amino]propyl]ethanimidamide

N'-[3-[[1-[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-methoxyethyl]amino]propyl]ethanimidamide (PubChem CID 145398274) has the molecular formula C31H39ClFN7O2 and a molecular weight of 596.15 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]phenyl]-2-methoxyethyl]amino]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]phenyl]-2-methoxyethyl]amino]propyl]ethanimidamide
PubChem CID145398274
Molecular FormulaC31H39ClFN7O2
Molecular Weight596.15 g/mol
Exact Mass595.28
IUPAC NameN'-[3-[[1-[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-methoxyethyl]amino]propyl]ethanimidamide
SMILESCOCC(NCCC/N=C(\C)N)c1ccc(-n2cc3cc(-c4cc(CCCC(C)N)cc(Cl)c4F)[nH]c3nc2=O)cc1
InChIInChI=1S/C31H39ClFN7O2/c1-19(34)6-4-7-21-14-25(29(33)26(32)15-21)27-16-23-17-40(31(41)39-30(23)38-27)24-10-8-22(9-11-24)28(18-42-3)37-13-5-12-36-20(2)35/h8-11,14-17,19,28,37H,4-7,12-13,18,34H2,1-3H3,(H2,35,36)(H,38,39,41)
InChIKeyGPVCAYGWUFIQTQ-UHFFFAOYSA-N
XLogP4.89
TPSA136.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.15
LogP ≤ 54.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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]phenyl]-2-methoxyethyl]amino]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]phenyl]-2-methoxyethyl]amino]propyl]ethanimidamide (CID 145398274) is N'-[3-[[1-[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-methoxyethyl]amino]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]phenyl]-2-methoxyethyl]amino]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]phenyl]-2-methoxyethyl]amino]propyl]ethanimidamide is COCC(NCCC/N=C(\C)N)c1ccc(-n2cc3cc(-c4cc(CCCC(C)N)cc(Cl)c4F)[nH]c3nc2=O)cc1.
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]phenyl]-2-methoxyethyl]amino]propyl]ethanimidamide?
The InChIKey is GPVCAYGWUFIQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39ClFN7O2/c1-19(34)6-4-7-21-14-25(29(33)26(32)15-21)27-16-23-17-40(31(41)39-30(23)38-27)24-10-8-22(9-11-24)28(18-42-3)37-13-5-12-36-20(2)35/h8-11,14-17,19,28,37H,4-7,12-13,18,34H2,1-3H3,(H2,35,36)(H,38,39,41).
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]phenyl]-2-methoxyethyl]amino]propyl]ethanimidamide?
N'-[3-[[1-[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]-2-methoxyethyl]amino]propyl]ethanimidamide has a molecular weight of 596.15 g/mol, XLogP of 4.89, 14 rotatable bonds, 4 hydrogen bond donors, and 7 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]phenyl]-2-methoxyethyl]amino]propyl]ethanimidamide is sourced from PubChem (CID 145398274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).