1-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-3H-benzimidazol-5-yl]-3-(2,6-difluorophenyl)urea

C25H22F2N8O — CID 11260323

IUPAC1-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-3H-benzimidazol-5-yl]-3-(2,6-difluorophenyl)urea
SMILESNc1ncnc2c1c(-c1nc3ccc(NC(=O)Nc4c(F)cccc4F)cc3[nH]1)cn2C1CCCC1
InChIInChI=1S/C25H22F2N8O/c26-16-6-3-7-17(27)21(16)34-25(36)31-13-8-9-18-19(10-13)33-23(32-18)15-11-35(14-4-1-2-5-14)24-20(15)22(28)29-12-30-24/h3,6-12,14H,1-2,4-5H2,(H,32,33)(H2,28,29,30)(H2,31,34,36)
InChIKeyYSROCLXNQLJIKL-UHFFFAOYSA-N
MW488.50 g/mol
LogP5.59
Rot. Bonds4

About 1-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-3H-benzimidazol-5-yl]-3-(2,6-difluorophenyl)urea

1-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-3H-benzimidazol-5-yl]-3-(2,6-difluorophenyl)urea (PubChem CID 11260323) has the molecular formula C25H22F2N8O and a molecular weight of 488.50 g/mol. Its IUPAC name is 1-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-3H-benzimidazol-5-yl]-3-(2,6-difluorophenyl)urea.

Molecular Properties

Compound Name1-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-3H-benzimidazol-5-yl]-3-(2,6-difluorophenyl)urea
PubChem CID11260323
Molecular FormulaC25H22F2N8O
Molecular Weight488.50 g/mol
Exact Mass488.19
IUPAC Name1-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-3H-benzimidazol-5-yl]-3-(2,6-difluorophenyl)urea
SMILESNc1ncnc2c1c(-c1nc3ccc(NC(=O)Nc4c(F)cccc4F)cc3[nH]1)cn2C1CCCC1
InChIInChI=1S/C25H22F2N8O/c26-16-6-3-7-17(27)21(16)34-25(36)31-13-8-9-18-19(10-13)33-23(32-18)15-11-35(14-4-1-2-5-14)24-20(15)22(28)29-12-30-24/h3,6-12,14H,1-2,4-5H2,(H,32,33)(H2,28,29,30)(H2,31,34,36)
InChIKeyYSROCLXNQLJIKL-UHFFFAOYSA-N
XLogP5.59
TPSA126.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.50
LogP ≤ 55.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-3H-benzimidazol-5-yl]-3-(2,6-difluorophenyl)urea?
The IUPAC name of 1-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-3H-benzimidazol-5-yl]-3-(2,6-difluorophenyl)urea (CID 11260323) is 1-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-3H-benzimidazol-5-yl]-3-(2,6-difluorophenyl)urea.
What is the SMILES notation for 1-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-3H-benzimidazol-5-yl]-3-(2,6-difluorophenyl)urea?
The canonical SMILES for 1-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-3H-benzimidazol-5-yl]-3-(2,6-difluorophenyl)urea is Nc1ncnc2c1c(-c1nc3ccc(NC(=O)Nc4c(F)cccc4F)cc3[nH]1)cn2C1CCCC1.
What is the InChIKey of 1-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-3H-benzimidazol-5-yl]-3-(2,6-difluorophenyl)urea?
The InChIKey is YSROCLXNQLJIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N8O/c26-16-6-3-7-17(27)21(16)34-25(36)31-13-8-9-18-19(10-13)33-23(32-18)15-11-35(14-4-1-2-5-14)24-20(15)22(28)29-12-30-24/h3,6-12,14H,1-2,4-5H2,(H,32,33)(H2,28,29,30)(H2,31,34,36).
What are the key properties of 1-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-3H-benzimidazol-5-yl]-3-(2,6-difluorophenyl)urea?
1-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-3H-benzimidazol-5-yl]-3-(2,6-difluorophenyl)urea has a molecular weight of 488.50 g/mol, XLogP of 5.59, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-3H-benzimidazol-5-yl]-3-(2,6-difluorophenyl)urea is sourced from PubChem (CID 11260323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).