N-[(4-fluorophenyl)methyl]-4-(6-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide

C18H18FIN6O — CID 90114428

IUPACN-[(4-fluorophenyl)methyl]-4-(6-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
SMILESO=C(NCc1ccc(F)cc1)N1CCN(c2ncnc3[nH]c(I)cc23)CC1
InChIInChI=1S/C18H18FIN6O/c19-13-3-1-12(2-4-13)10-21-18(27)26-7-5-25(6-8-26)17-14-9-15(20)24-16(14)22-11-23-17/h1-4,9,11H,5-8,10H2,(H,21,27)(H,22,23,24)
InChIKeyFMMIWNYJFXVBQQ-UHFFFAOYSA-N
MW480.29 g/mol
LogP2.73
Rot. Bonds3

About N-[(4-fluorophenyl)methyl]-4-(6-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide

N-[(4-fluorophenyl)methyl]-4-(6-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide (PubChem CID 90114428) has the molecular formula C18H18FIN6O and a molecular weight of 480.29 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-(6-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-4-(6-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
PubChem CID90114428
Molecular FormulaC18H18FIN6O
Molecular Weight480.29 g/mol
Exact Mass480.06
IUPAC NameN-[(4-fluorophenyl)methyl]-4-(6-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
SMILESO=C(NCc1ccc(F)cc1)N1CCN(c2ncnc3[nH]c(I)cc23)CC1
InChIInChI=1S/C18H18FIN6O/c19-13-3-1-12(2-4-13)10-21-18(27)26-7-5-25(6-8-26)17-14-9-15(20)24-16(14)22-11-23-17/h1-4,9,11H,5-8,10H2,(H,21,27)(H,22,23,24)
InChIKeyFMMIWNYJFXVBQQ-UHFFFAOYSA-N
XLogP2.73
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.29
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[(4-fluorophenyl)methyl]-4-[6-[3-(methylcarbamoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
CID 90137142
4-(6,7-dimethoxyquinazolin-4-yl)-N-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 22707478
4-(2-aminoethyl)-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 108867667
4-amino-N-[(4-fluorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 45141814
4-(2,5-dichlorophenyl)-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 113107693
N-[(4-fluorophenyl)methyl]-4-[(6-methoxypyrimidin-4-yl)amino]piperidine-1-carboxamide
CID 171336207
4-(2-ethylphenyl)-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 113107645
N-[(2-chlorophenyl)methyl]-4-[6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
CID 160909800
4,4-difluoro-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide
CID 154575378
N-[(4-fluorophenyl)methyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 108946407
4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(1R)-1-(4-methylphenyl)ethyl]piperazine-1-carboxamide
CID 158454290
4-(2,3-dichlorophenyl)-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 113107696

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-4-(6-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-4-(6-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide (CID 90114428) is N-[(4-fluorophenyl)methyl]-4-(6-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-4-(6-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-(6-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide is O=C(NCc1ccc(F)cc1)N1CCN(c2ncnc3[nH]c(I)cc23)CC1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-4-(6-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
The InChIKey is FMMIWNYJFXVBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FIN6O/c19-13-3-1-12(2-4-13)10-21-18(27)26-7-5-25(6-8-26)17-14-9-15(20)24-16(14)22-11-23-17/h1-4,9,11H,5-8,10H2,(H,21,27)(H,22,23,24).
What are the key properties of N-[(4-fluorophenyl)methyl]-4-(6-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide?
N-[(4-fluorophenyl)methyl]-4-(6-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide has a molecular weight of 480.29 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-4-(6-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 90114428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).