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

C34H44ClF2N7O — CID 145398129

IUPACN'-[3-[1-[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]butyl-(2-fluoroethyl)amino]propyl]ethanimidamide
SMILESCCCC(c1ccc(-n2cc3cc(-c4cc(CCCC(C)N)cc(Cl)c4F)[nH]c3nc2=O)cc1)N(CCF)CCC/N=C(\C)N
InChIInChI=1S/C34H44ClF2N7O/c1-4-7-31(43(17-14-36)16-6-15-40-23(3)39)25-10-12-27(13-11-25)44-21-26-20-30(41-33(26)42-34(44)45)28-18-24(9-5-8-22(2)38)19-29(35)32(28)37/h10-13,18-22,31H,4-9,14-17,38H2,1-3H3,(H2,39,40)(H,41,42,45)
InChIKeyRUPBQBNAUCNMTA-UHFFFAOYSA-N
MW640.22 g/mol
LogP6.72
Rot. Bonds16

About N'-[3-[1-[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]butyl-(2-fluoroethyl)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]butyl-(2-fluoroethyl)amino]propyl]ethanimidamide (PubChem CID 145398129) has the molecular formula C34H44ClF2N7O and a molecular weight of 640.22 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]butyl-(2-fluoroethyl)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]butyl-(2-fluoroethyl)amino]propyl]ethanimidamide
PubChem CID145398129
Molecular FormulaC34H44ClF2N7O
Molecular Weight640.22 g/mol
Exact Mass639.33
IUPAC NameN'-[3-[1-[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]butyl-(2-fluoroethyl)amino]propyl]ethanimidamide
SMILESCCCC(c1ccc(-n2cc3cc(-c4cc(CCCC(C)N)cc(Cl)c4F)[nH]c3nc2=O)cc1)N(CCF)CCC/N=C(\C)N
InChIInChI=1S/C34H44ClF2N7O/c1-4-7-31(43(17-14-36)16-6-15-40-23(3)39)25-10-12-27(13-11-25)44-21-26-20-30(41-33(26)42-34(44)45)28-18-24(9-5-8-22(2)38)19-29(35)32(28)37/h10-13,18-22,31H,4-9,14-17,38H2,1-3H3,(H2,39,40)(H,41,42,45)
InChIKeyRUPBQBNAUCNMTA-UHFFFAOYSA-N
XLogP6.72
TPSA118.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.22
LogP ≤ 56.72
H-Bond Donors ≤ 53
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]phenyl]butyl-(2-fluoroethyl)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]butyl-(2-fluoroethyl)amino]propyl]ethanimidamide (CID 145398129) is N'-[3-[1-[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]butyl-(2-fluoroethyl)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]butyl-(2-fluoroethyl)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]butyl-(2-fluoroethyl)amino]propyl]ethanimidamide is CCCC(c1ccc(-n2cc3cc(-c4cc(CCCC(C)N)cc(Cl)c4F)[nH]c3nc2=O)cc1)N(CCF)CCC/N=C(\C)N.
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]butyl-(2-fluoroethyl)amino]propyl]ethanimidamide?
The InChIKey is RUPBQBNAUCNMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44ClF2N7O/c1-4-7-31(43(17-14-36)16-6-15-40-23(3)39)25-10-12-27(13-11-25)44-21-26-20-30(41-33(26)42-34(44)45)28-18-24(9-5-8-22(2)38)19-29(35)32(28)37/h10-13,18-22,31H,4-9,14-17,38H2,1-3H3,(H2,39,40)(H,41,42,45).
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]butyl-(2-fluoroethyl)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]butyl-(2-fluoroethyl)amino]propyl]ethanimidamide has a molecular weight of 640.22 g/mol, XLogP of 6.72, 16 rotatable bonds, 3 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]phenyl]butyl-(2-fluoroethyl)amino]propyl]ethanimidamide is sourced from PubChem (CID 145398129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).