1-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,6-difluorophenyl)urea

C25H22F2N6O2 — CID 67219498

IUPAC1-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,6-difluorophenyl)urea
SMILESNc1ncnc2c1c(C(=O)c1ccc(NC(=O)Nc3c(F)cccc3F)cc1)cn2C1CCCC1
InChIInChI=1S/C25H22F2N6O2/c26-18-6-3-7-19(27)21(18)32-25(35)31-15-10-8-14(9-11-15)22(34)17-12-33(16-4-1-2-5-16)24-20(17)23(28)29-13-30-24/h3,6-13,16H,1-2,4-5H2,(H2,28,29,30)(H2,31,32,35)
InChIKeyAQAMLFJHLGJOCZ-UHFFFAOYSA-N
MW476.49 g/mol
LogP5.28
Rot. Bonds5

About 1-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,6-difluorophenyl)urea

1-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,6-difluorophenyl)urea (PubChem CID 67219498) has the molecular formula C25H22F2N6O2 and a molecular weight of 476.49 g/mol. Its IUPAC name is 1-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,6-difluorophenyl)urea.

Molecular Properties

Compound Name1-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,6-difluorophenyl)urea
PubChem CID67219498
Molecular FormulaC25H22F2N6O2
Molecular Weight476.49 g/mol
Exact Mass476.18
IUPAC Name1-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,6-difluorophenyl)urea
SMILESNc1ncnc2c1c(C(=O)c1ccc(NC(=O)Nc3c(F)cccc3F)cc1)cn2C1CCCC1
InChIInChI=1S/C25H22F2N6O2/c26-18-6-3-7-19(27)21(18)32-25(35)31-15-10-8-14(9-11-15)22(34)17-12-33(16-4-1-2-5-16)24-20(17)23(28)29-13-30-24/h3,6-13,16H,1-2,4-5H2,(H2,28,29,30)(H2,31,32,35)
InChIKeyAQAMLFJHLGJOCZ-UHFFFAOYSA-N
XLogP5.28
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.49
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,6-difluorophenyl)urea with MolForge

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Related Compounds

1-(5-Fluoropentyl)-N-(1-methyl-1-phenylethyl)-1H-pyrrolo(2,3-b)pyridine-3-carboxamide
CID 129532613
Elbimilast
CID 9803446
2-((2-((2-Methyl-4-(1-propyl-1,2,5,6-tetrahydropyridin-3-yl)phenyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)benzamide
CID 25218593
Gsk-2606414
CID 53469448
N-{5-[4-Amino-7-(Propan-2-Yl)-7h-Pyrrolo[2,3-D]pyrimidine-5-Carbonyl]pyridin-3-Yl}-2-(4-Chlorophenyl)acetamide
CID 124219454
N-{4-[4-Amino-7-(Propan-2-Yl)-7h-Pyrrolo[2,3-D]pyrimidine-5-Carbonyl]pyridin-2-Yl}-N'-(2,4-Difluorophenyl)urea
CID 68904737
2-(4-Cyanophenyl)-N-{5-[7-(Propan-2-Yl)-7h-Pyrrolo[2,3-D]pyrimidine-5-Carbonyl]pyridin-3-Yl}acetamide
CID 70847539
1-(5-(4-Amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)indolin-1-yl)-2-(3-fluorophenyl)ethan-1-one
CID 53467178
5-{1-[(2-fluorophenyl)acetyl]-2,3-dihydro-1H-indol-5-yl}-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 53467824
5-{1-[(2,5-difluorophenyl)acetyl]-2,3-dihydro-1H-indol-5-yl}-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 53468254
Perk-IN-2
CID 66561090
GSK PERK Inhibitor
CID 66561167

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,6-difluorophenyl)urea?
The IUPAC name of 1-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,6-difluorophenyl)urea (CID 67219498) is 1-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,6-difluorophenyl)urea.
What is the SMILES notation for 1-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,6-difluorophenyl)urea?
The canonical SMILES for 1-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,6-difluorophenyl)urea is Nc1ncnc2c1c(C(=O)c1ccc(NC(=O)Nc3c(F)cccc3F)cc1)cn2C1CCCC1.
What is the InChIKey of 1-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,6-difluorophenyl)urea?
The InChIKey is AQAMLFJHLGJOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N6O2/c26-18-6-3-7-19(27)21(18)32-25(35)31-15-10-8-14(9-11-15)22(34)17-12-33(16-4-1-2-5-16)24-20(17)23(28)29-13-30-24/h3,6-13,16H,1-2,4-5H2,(H2,28,29,30)(H2,31,32,35).
What are the key properties of 1-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,6-difluorophenyl)urea?
1-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,6-difluorophenyl)urea has a molecular weight of 476.49 g/mol, XLogP of 5.28, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,6-difluorophenyl)urea is sourced from PubChem (CID 67219498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).