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

C25H21F2N7O2 — CID 11488701

IUPAC1-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-1,3-benzoxazol-6-yl]-3-(2,6-difluorophenyl)urea
SMILESNc1ncnc2c1c(-c1nc3ccc(NC(=O)Nc4c(F)cccc4F)cc3o1)cn2C1CCCC1
InChIInChI=1S/C25H21F2N7O2/c26-16-6-3-7-17(27)21(16)33-25(35)31-13-8-9-18-19(10-13)36-24(32-18)15-11-34(14-4-1-2-5-14)23-20(15)22(28)29-12-30-23/h3,6-12,14H,1-2,4-5H2,(H2,28,29,30)(H2,31,33,35)
InChIKeyRDWBJKKXTDRHTJ-UHFFFAOYSA-N
MW489.49 g/mol
LogP5.86
Rot. Bonds4

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

1-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-1,3-benzoxazol-6-yl]-3-(2,6-difluorophenyl)urea (PubChem CID 11488701) has the molecular formula C25H21F2N7O2 and a molecular weight of 489.49 g/mol. Its IUPAC name is 1-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-1,3-benzoxazol-6-yl]-3-(2,6-difluorophenyl)urea.

Molecular Properties

Compound Name1-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-1,3-benzoxazol-6-yl]-3-(2,6-difluorophenyl)urea
PubChem CID11488701
Molecular FormulaC25H21F2N7O2
Molecular Weight489.49 g/mol
Exact Mass489.17
IUPAC Name1-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-1,3-benzoxazol-6-yl]-3-(2,6-difluorophenyl)urea
SMILESNc1ncnc2c1c(-c1nc3ccc(NC(=O)Nc4c(F)cccc4F)cc3o1)cn2C1CCCC1
InChIInChI=1S/C25H21F2N7O2/c26-16-6-3-7-17(27)21(16)33-25(35)31-13-8-9-18-19(10-13)36-24(32-18)15-11-34(14-4-1-2-5-14)23-20(15)22(28)29-12-30-23/h3,6-12,14H,1-2,4-5H2,(H2,28,29,30)(H2,31,33,35)
InChIKeyRDWBJKKXTDRHTJ-UHFFFAOYSA-N
XLogP5.86
TPSA123.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.49
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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)-1,3-benzoxazol-6-yl]-3-(2,6-difluorophenyl)urea?
The IUPAC name of 1-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-1,3-benzoxazol-6-yl]-3-(2,6-difluorophenyl)urea (CID 11488701) is 1-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-1,3-benzoxazol-6-yl]-3-(2,6-difluorophenyl)urea.
What is the SMILES notation for 1-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-1,3-benzoxazol-6-yl]-3-(2,6-difluorophenyl)urea?
The canonical SMILES for 1-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-1,3-benzoxazol-6-yl]-3-(2,6-difluorophenyl)urea is Nc1ncnc2c1c(-c1nc3ccc(NC(=O)Nc4c(F)cccc4F)cc3o1)cn2C1CCCC1.
What is the InChIKey of 1-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-1,3-benzoxazol-6-yl]-3-(2,6-difluorophenyl)urea?
The InChIKey is RDWBJKKXTDRHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N7O2/c26-16-6-3-7-17(27)21(16)33-25(35)31-13-8-9-18-19(10-13)36-24(32-18)15-11-34(14-4-1-2-5-14)23-20(15)22(28)29-12-30-23/h3,6-12,14H,1-2,4-5H2,(H2,28,29,30)(H2,31,33,35).
What are the key properties of 1-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-1,3-benzoxazol-6-yl]-3-(2,6-difluorophenyl)urea?
1-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-1,3-benzoxazol-6-yl]-3-(2,6-difluorophenyl)urea has a molecular weight of 489.49 g/mol, XLogP of 5.86, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-1,3-benzoxazol-6-yl]-3-(2,6-difluorophenyl)urea is sourced from PubChem (CID 11488701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).