1-[2-(dimethylamino)ethyl]-1-(4-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea

C25H28N6O2 — CID 118732105

IUPAC1-[2-(dimethylamino)ethyl]-1-(4-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea
SMILESCOc1ccc(N(CCN(C)C)C(=O)Nc2ccc(-c3ncnc4[nH]cc(C)c34)cc2)cc1
InChIInChI=1S/C25H28N6O2/c1-17-15-26-24-22(17)23(27-16-28-24)18-5-7-19(8-6-18)29-25(32)31(14-13-30(2)3)20-9-11-21(33-4)12-10-20/h5-12,15-16H,13-14H2,1-4H3,(H,29,32)(H,26,27,28)
InChIKeyIFMNGABKTBLAQL-UHFFFAOYSA-N
MW444.54 g/mol
LogP4.54
Rot. Bonds7

About 1-[2-(dimethylamino)ethyl]-1-(4-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea

1-[2-(dimethylamino)ethyl]-1-(4-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea (PubChem CID 118732105) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-1-(4-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-1-(4-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea
PubChem CID118732105
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Name1-[2-(dimethylamino)ethyl]-1-(4-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea
SMILESCOc1ccc(N(CCN(C)C)C(=O)Nc2ccc(-c3ncnc4[nH]cc(C)c34)cc2)cc1
InChIInChI=1S/C25H28N6O2/c1-17-15-26-24-22(17)23(27-16-28-24)18-5-7-19(8-6-18)29-25(32)31(14-13-30(2)3)20-9-11-21(33-4)12-10-20/h5-12,15-16H,13-14H2,1-4H3,(H,29,32)(H,26,27,28)
InChIKeyIFMNGABKTBLAQL-UHFFFAOYSA-N
XLogP4.54
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[2-(dimethylamino)ethyl]-1-(4-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea 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 1-[2-(dimethylamino)ethyl]-1-(4-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-1-(4-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea (CID 118732105) is 1-[2-(dimethylamino)ethyl]-1-(4-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-1-(4-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-1-(4-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea is COc1ccc(N(CCN(C)C)C(=O)Nc2ccc(-c3ncnc4[nH]cc(C)c34)cc2)cc1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-1-(4-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea?
The InChIKey is IFMNGABKTBLAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-17-15-26-24-22(17)23(27-16-28-24)18-5-7-19(8-6-18)29-25(32)31(14-13-30(2)3)20-9-11-21(33-4)12-10-20/h5-12,15-16H,13-14H2,1-4H3,(H,29,32)(H,26,27,28).
What are the key properties of 1-[2-(dimethylamino)ethyl]-1-(4-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea?
1-[2-(dimethylamino)ethyl]-1-(4-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea has a molecular weight of 444.54 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-1-(4-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea is sourced from PubChem (CID 118732105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).