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

C25H22F2N6O2 — CID 67219716

IUPAC1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,6-difluorophenyl)urea
SMILESNc1ncnc2c1c(C(=O)c1cccc(NC(=O)Nc3c(F)cccc3F)c1)cn2C1CCCC1
InChIInChI=1S/C25H22F2N6O2/c26-18-9-4-10-19(27)21(18)32-25(35)31-15-6-3-5-14(11-15)22(34)17-12-33(16-7-1-2-8-16)24-20(17)23(28)29-13-30-24/h3-6,9-13,16H,1-2,7-8H2,(H2,28,29,30)(H2,31,32,35)
InChIKeyFAFWJMNGAWQHOH-UHFFFAOYSA-N
MW476.49 g/mol
LogP5.28
Rot. Bonds5

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

1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,6-difluorophenyl)urea (PubChem CID 67219716) has the molecular formula C25H22F2N6O2 and a molecular weight of 476.49 g/mol. Its IUPAC name is 1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,6-difluorophenyl)urea.

Molecular Properties

Compound Name1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,6-difluorophenyl)urea
PubChem CID67219716
Molecular FormulaC25H22F2N6O2
Molecular Weight476.49 g/mol
Exact Mass476.18
IUPAC Name1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,6-difluorophenyl)urea
SMILESNc1ncnc2c1c(C(=O)c1cccc(NC(=O)Nc3c(F)cccc3F)c1)cn2C1CCCC1
InChIInChI=1S/C25H22F2N6O2/c26-18-9-4-10-19(27)21(18)32-25(35)31-15-6-3-5-14(11-15)22(34)17-12-33(16-7-1-2-8-16)24-20(17)23(28)29-13-30-24/h3-6,9-13,16H,1-2,7-8H2,(H2,28,29,30)(H2,31,32,35)
InChIKeyFAFWJMNGAWQHOH-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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,6-difluorophenyl)urea?
The IUPAC name of 1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,6-difluorophenyl)urea (CID 67219716) is 1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,6-difluorophenyl)urea.
What is the SMILES notation for 1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,6-difluorophenyl)urea?
The canonical SMILES for 1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,6-difluorophenyl)urea is Nc1ncnc2c1c(C(=O)c1cccc(NC(=O)Nc3c(F)cccc3F)c1)cn2C1CCCC1.
What is the InChIKey of 1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,6-difluorophenyl)urea?
The InChIKey is FAFWJMNGAWQHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N6O2/c26-18-9-4-10-19(27)21(18)32-25(35)31-15-6-3-5-14(11-15)22(34)17-12-33(16-7-1-2-8-16)24-20(17)23(28)29-13-30-24/h3-6,9-13,16H,1-2,7-8H2,(H2,28,29,30)(H2,31,32,35).
What are the key properties of 1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,6-difluorophenyl)urea?
1-[3-(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-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,6-difluorophenyl)urea is sourced from PubChem (CID 67219716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).