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

C25H26FN7O3S — CID 90114110

IUPACN-[(4-fluorophenyl)methyl]-4-[6-[3-(methanesulfonamido)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCS(=O)(=O)Nc1cccc(-c2cc3c(N4CCN(C(=O)NCc5ccc(F)cc5)CC4)ncnc3[nH]2)c1
InChIInChI=1S/C25H26FN7O3S/c1-37(35,36)31-20-4-2-3-18(13-20)22-14-21-23(30-22)28-16-29-24(21)32-9-11-33(12-10-32)25(34)27-15-17-5-7-19(26)8-6-17/h2-8,13-14,16,31H,9-12,15H2,1H3,(H,27,34)(H,28,29,30)
InChIKeyLDIUQISEKWWRBJ-UHFFFAOYSA-N
MW523.59 g/mol
LogP3.17
Rot. Bonds6

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

N-[(4-fluorophenyl)methyl]-4-[6-[3-(methanesulfonamido)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 90114110) has the molecular formula C25H26FN7O3S and a molecular weight of 523.59 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-[6-[3-(methanesulfonamido)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-4-[6-[3-(methanesulfonamido)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
PubChem CID90114110
Molecular FormulaC25H26FN7O3S
Molecular Weight523.59 g/mol
Exact Mass523.18
IUPAC NameN-[(4-fluorophenyl)methyl]-4-[6-[3-(methanesulfonamido)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCS(=O)(=O)Nc1cccc(-c2cc3c(N4CCN(C(=O)NCc5ccc(F)cc5)CC4)ncnc3[nH]2)c1
InChIInChI=1S/C25H26FN7O3S/c1-37(35,36)31-20-4-2-3-18(13-20)22-14-21-23(30-22)28-16-29-24(21)32-9-11-33(12-10-32)25(34)27-15-17-5-7-19(26)8-6-17/h2-8,13-14,16,31H,9-12,15H2,1H3,(H,27,34)(H,28,29,30)
InChIKeyLDIUQISEKWWRBJ-UHFFFAOYSA-N
XLogP3.17
TPSA123.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.59
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-4-[6-[3-(methanesulfonamido)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-4-[6-[3-(methanesulfonamido)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide (CID 90114110) is N-[(4-fluorophenyl)methyl]-4-[6-[3-(methanesulfonamido)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-4-[6-[3-(methanesulfonamido)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-[6-[3-(methanesulfonamido)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide is CS(=O)(=O)Nc1cccc(-c2cc3c(N4CCN(C(=O)NCc5ccc(F)cc5)CC4)ncnc3[nH]2)c1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-4-[6-[3-(methanesulfonamido)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide?
The InChIKey is LDIUQISEKWWRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN7O3S/c1-37(35,36)31-20-4-2-3-18(13-20)22-14-21-23(30-22)28-16-29-24(21)32-9-11-33(12-10-32)25(34)27-15-17-5-7-19(26)8-6-17/h2-8,13-14,16,31H,9-12,15H2,1H3,(H,27,34)(H,28,29,30).
What are the key properties of N-[(4-fluorophenyl)methyl]-4-[6-[3-(methanesulfonamido)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide?
N-[(4-fluorophenyl)methyl]-4-[6-[3-(methanesulfonamido)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 523.59 g/mol, XLogP of 3.17, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-4-[6-[3-(methanesulfonamido)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 90114110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).