1-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-3-benzylurea

C26H28N6O2 — CID 54264130

IUPAC1-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-3-benzylurea
SMILESCOc1cc(-c2cn(C3CCCC3)c3ncnc(N)c23)ccc1NC(=O)NCc1ccccc1
InChIInChI=1S/C26H28N6O2/c1-34-22-13-18(11-12-21(22)31-26(33)28-14-17-7-3-2-4-8-17)20-15-32(19-9-5-6-10-19)25-23(20)24(27)29-16-30-25/h2-4,7-8,11-13,15-16,19H,5-6,9-10,14H2,1H3,(H2,27,29,30)(H2,28,31,33)
InChIKeyRFOFBXOWDZZERU-UHFFFAOYSA-N
MW456.55 g/mol
LogP5.13
Rot. Bonds6

About 1-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-3-benzylurea

1-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-3-benzylurea (PubChem CID 54264130) has the molecular formula C26H28N6O2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 1-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-3-benzylurea.

Molecular Properties

Compound Name1-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-3-benzylurea
PubChem CID54264130
Molecular FormulaC26H28N6O2
Molecular Weight456.55 g/mol
Exact Mass456.23
IUPAC Name1-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-3-benzylurea
SMILESCOc1cc(-c2cn(C3CCCC3)c3ncnc(N)c23)ccc1NC(=O)NCc1ccccc1
InChIInChI=1S/C26H28N6O2/c1-34-22-13-18(11-12-21(22)31-26(33)28-14-17-7-3-2-4-8-17)20-15-32(19-9-5-6-10-19)25-23(20)24(27)29-16-30-25/h2-4,7-8,11-13,15-16,19H,5-6,9-10,14H2,1H3,(H2,27,29,30)(H2,28,31,33)
InChIKeyRFOFBXOWDZZERU-UHFFFAOYSA-N
XLogP5.13
TPSA107.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.55
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-3-benzylurea?
The IUPAC name of 1-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-3-benzylurea (CID 54264130) is 1-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-3-benzylurea.
What is the SMILES notation for 1-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-3-benzylurea?
The canonical SMILES for 1-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-3-benzylurea is COc1cc(-c2cn(C3CCCC3)c3ncnc(N)c23)ccc1NC(=O)NCc1ccccc1.
What is the InChIKey of 1-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-3-benzylurea?
The InChIKey is RFOFBXOWDZZERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2/c1-34-22-13-18(11-12-21(22)31-26(33)28-14-17-7-3-2-4-8-17)20-15-32(19-9-5-6-10-19)25-23(20)24(27)29-16-30-25/h2-4,7-8,11-13,15-16,19H,5-6,9-10,14H2,1H3,(H2,27,29,30)(H2,28,31,33).
What are the key properties of 1-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-3-benzylurea?
1-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-3-benzylurea has a molecular weight of 456.55 g/mol, XLogP of 5.13, 6 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]pyrimidin-5-yl)-2-methoxyphenyl]-3-benzylurea is sourced from PubChem (CID 54264130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).