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

C26H26FN7O2 — CID 90137142

IUPACN-[(4-fluorophenyl)methyl]-4-[6-[3-(methylcarbamoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCNC(=O)c1cccc(-c2cc3c(N4CCN(C(=O)NCc5ccc(F)cc5)CC4)ncnc3[nH]2)c1
InChIInChI=1S/C26H26FN7O2/c1-28-25(35)19-4-2-3-18(13-19)22-14-21-23(32-22)30-16-31-24(21)33-9-11-34(12-10-33)26(36)29-15-17-5-7-20(27)8-6-17/h2-8,13-14,16H,9-12,15H2,1H3,(H,28,35)(H,29,36)(H,30,31,32)
InChIKeyKPZHQCUSOQAHFQ-UHFFFAOYSA-N
MW487.54 g/mol
LogP3.16
Rot. Bonds5

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

N-[(4-fluorophenyl)methyl]-4-[6-[3-(methylcarbamoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 90137142) has the molecular formula C26H26FN7O2 and a molecular weight of 487.54 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-[6-[3-(methylcarbamoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-4-[6-[3-(methylcarbamoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
PubChem CID90137142
Molecular FormulaC26H26FN7O2
Molecular Weight487.54 g/mol
Exact Mass487.21
IUPAC NameN-[(4-fluorophenyl)methyl]-4-[6-[3-(methylcarbamoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCNC(=O)c1cccc(-c2cc3c(N4CCN(C(=O)NCc5ccc(F)cc5)CC4)ncnc3[nH]2)c1
InChIInChI=1S/C26H26FN7O2/c1-28-25(35)19-4-2-3-18(13-19)22-14-21-23(32-22)30-16-31-24(21)33-9-11-34(12-10-33)26(36)29-15-17-5-7-20(27)8-6-17/h2-8,13-14,16H,9-12,15H2,1H3,(H,28,35)(H,29,36)(H,30,31,32)
InChIKeyKPZHQCUSOQAHFQ-UHFFFAOYSA-N
XLogP3.16
TPSA106.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.54
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-4-[6-[3-(methylcarbamoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-4-[6-[3-(methylcarbamoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide (CID 90137142) is N-[(4-fluorophenyl)methyl]-4-[6-[3-(methylcarbamoyl)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-(methylcarbamoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-[6-[3-(methylcarbamoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide is CNC(=O)c1cccc(-c2cc3c(N4CCN(C(=O)NCc5ccc(F)cc5)CC4)ncnc3[nH]2)c1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-4-[6-[3-(methylcarbamoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide?
The InChIKey is KPZHQCUSOQAHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN7O2/c1-28-25(35)19-4-2-3-18(13-19)22-14-21-23(32-22)30-16-31-24(21)33-9-11-34(12-10-33)26(36)29-15-17-5-7-20(27)8-6-17/h2-8,13-14,16H,9-12,15H2,1H3,(H,28,35)(H,29,36)(H,30,31,32).
What are the key properties of N-[(4-fluorophenyl)methyl]-4-[6-[3-(methylcarbamoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide?
N-[(4-fluorophenyl)methyl]-4-[6-[3-(methylcarbamoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 487.54 g/mol, XLogP of 3.16, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-4-[6-[3-(methylcarbamoyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 90137142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).