(4-amino-7-butan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-phenylmethanone

C17H18N4O — CID 141090867

IUPAC(4-amino-7-butan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-phenylmethanone
SMILESCCC(C)n1cc(C(=O)c2ccccc2)c2c(N)ncnc21
InChIInChI=1S/C17H18N4O/c1-3-11(2)21-9-13(14-16(18)19-10-20-17(14)21)15(22)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H2,18,19,20)
InChIKeyRTWVLWDXYKGNAG-UHFFFAOYSA-N
MW294.36 g/mol
LogP3.22
Rot. Bonds4

About (4-amino-7-butan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-phenylmethanone

(4-amino-7-butan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-phenylmethanone (PubChem CID 141090867) has the molecular formula C17H18N4O and a molecular weight of 294.36 g/mol. Its IUPAC name is (4-amino-7-butan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-phenylmethanone.

Molecular Properties

Compound Name(4-amino-7-butan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-phenylmethanone
PubChem CID141090867
Molecular FormulaC17H18N4O
Molecular Weight294.36 g/mol
Exact Mass294.15
IUPAC Name(4-amino-7-butan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-phenylmethanone
SMILESCCC(C)n1cc(C(=O)c2ccccc2)c2c(N)ncnc21
InChIInChI=1S/C17H18N4O/c1-3-11(2)21-9-13(14-16(18)19-10-20-17(14)21)15(22)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H2,18,19,20)
InChIKeyRTWVLWDXYKGNAG-UHFFFAOYSA-N
XLogP3.22
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4-amino-7-butan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-phenylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-amino-7-butan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-phenylmethanone?
The IUPAC name of (4-amino-7-butan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-phenylmethanone (CID 141090867) is (4-amino-7-butan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-phenylmethanone.
What is the SMILES notation for (4-amino-7-butan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-phenylmethanone?
The canonical SMILES for (4-amino-7-butan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-phenylmethanone is CCC(C)n1cc(C(=O)c2ccccc2)c2c(N)ncnc21.
What is the InChIKey of (4-amino-7-butan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-phenylmethanone?
The InChIKey is RTWVLWDXYKGNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O/c1-3-11(2)21-9-13(14-16(18)19-10-20-17(14)21)15(22)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H2,18,19,20).
What are the key properties of (4-amino-7-butan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-phenylmethanone?
(4-amino-7-butan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-phenylmethanone has a molecular weight of 294.36 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-7-butan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-phenylmethanone is sourced from PubChem (CID 141090867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).