3-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-N-(2-pyrrolidin-1-ylethyl)propanamide

C26H32N6O — CID 59758173

IUPAC3-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-N-(2-pyrrolidin-1-ylethyl)propanamide
SMILESCc1cc(Nc2ccccc2)nc(Nc2ccc(CCC(=O)NCCN3CCCC3)cc2)n1
InChIInChI=1S/C26H32N6O/c1-20-19-24(29-22-7-3-2-4-8-22)31-26(28-20)30-23-12-9-21(10-13-23)11-14-25(33)27-15-18-32-16-5-6-17-32/h2-4,7-10,12-13,19H,5-6,11,14-18H2,1H3,(H,27,33)(H2,28,29,30,31)
InChIKeyABOZOKONVXMMHE-UHFFFAOYSA-N
MW444.58 g/mol
LogP4.42
Rot. Bonds10

About 3-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-N-(2-pyrrolidin-1-ylethyl)propanamide

3-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-N-(2-pyrrolidin-1-ylethyl)propanamide (PubChem CID 59758173) has the molecular formula C26H32N6O and a molecular weight of 444.58 g/mol. Its IUPAC name is 3-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-N-(2-pyrrolidin-1-ylethyl)propanamide.

Molecular Properties

Compound Name3-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-N-(2-pyrrolidin-1-ylethyl)propanamide
PubChem CID59758173
Molecular FormulaC26H32N6O
Molecular Weight444.58 g/mol
Exact Mass444.26
IUPAC Name3-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-N-(2-pyrrolidin-1-ylethyl)propanamide
SMILESCc1cc(Nc2ccccc2)nc(Nc2ccc(CCC(=O)NCCN3CCCC3)cc2)n1
InChIInChI=1S/C26H32N6O/c1-20-19-24(29-22-7-3-2-4-8-22)31-26(28-20)30-23-12-9-21(10-13-23)11-14-25(33)27-15-18-32-16-5-6-17-32/h2-4,7-10,12-13,19H,5-6,11,14-18H2,1H3,(H,27,33)(H2,28,29,30,31)
InChIKeyABOZOKONVXMMHE-UHFFFAOYSA-N
XLogP4.42
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-N-(2-pyrrolidin-1-ylethyl)propanamide 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 3-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-N-(2-pyrrolidin-1-ylethyl)propanamide?
The IUPAC name of 3-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-N-(2-pyrrolidin-1-ylethyl)propanamide (CID 59758173) is 3-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-N-(2-pyrrolidin-1-ylethyl)propanamide.
What is the SMILES notation for 3-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-N-(2-pyrrolidin-1-ylethyl)propanamide?
The canonical SMILES for 3-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-N-(2-pyrrolidin-1-ylethyl)propanamide is Cc1cc(Nc2ccccc2)nc(Nc2ccc(CCC(=O)NCCN3CCCC3)cc2)n1.
What is the InChIKey of 3-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-N-(2-pyrrolidin-1-ylethyl)propanamide?
The InChIKey is ABOZOKONVXMMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O/c1-20-19-24(29-22-7-3-2-4-8-22)31-26(28-20)30-23-12-9-21(10-13-23)11-14-25(33)27-15-18-32-16-5-6-17-32/h2-4,7-10,12-13,19H,5-6,11,14-18H2,1H3,(H,27,33)(H2,28,29,30,31).
What are the key properties of 3-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-N-(2-pyrrolidin-1-ylethyl)propanamide?
3-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-N-(2-pyrrolidin-1-ylethyl)propanamide has a molecular weight of 444.58 g/mol, XLogP of 4.42, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-N-(2-pyrrolidin-1-ylethyl)propanamide is sourced from PubChem (CID 59758173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).