4-(benzylamino)-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidine-5-carboxamide

C24H28N6O — CID 44561474

IUPAC4-(benzylamino)-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidine-5-carboxamide
SMILESCN1CCC(c2ccc(Nc3ncc(C(N)=O)c(NCc4ccccc4)n3)cc2)CC1
InChIInChI=1S/C24H28N6O/c1-30-13-11-19(12-14-30)18-7-9-20(10-8-18)28-24-27-16-21(22(25)31)23(29-24)26-15-17-5-3-2-4-6-17/h2-10,16,19H,11-15H2,1H3,(H2,25,31)(H2,26,27,28,29)
InChIKeySAIDBURXYHDRLJ-UHFFFAOYSA-N
MW416.53 g/mol
LogP3.74
Rot. Bonds7

About 4-(benzylamino)-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidine-5-carboxamide

4-(benzylamino)-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 44561474) has the molecular formula C24H28N6O and a molecular weight of 416.53 g/mol. Its IUPAC name is 4-(benzylamino)-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(benzylamino)-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidine-5-carboxamide
PubChem CID44561474
Molecular FormulaC24H28N6O
Molecular Weight416.53 g/mol
Exact Mass416.23
IUPAC Name4-(benzylamino)-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidine-5-carboxamide
SMILESCN1CCC(c2ccc(Nc3ncc(C(N)=O)c(NCc4ccccc4)n3)cc2)CC1
InChIInChI=1S/C24H28N6O/c1-30-13-11-19(12-14-30)18-7-9-20(10-8-18)28-24-27-16-21(22(25)31)23(29-24)26-15-17-5-3-2-4-6-17/h2-10,16,19H,11-15H2,1H3,(H2,25,31)(H2,26,27,28,29)
InChIKeySAIDBURXYHDRLJ-UHFFFAOYSA-N
XLogP3.74
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-(benzylamino)-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidine-5-carboxamide 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-(benzylamino)-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 4-(benzylamino)-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidine-5-carboxamide (CID 44561474) is 4-(benzylamino)-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(benzylamino)-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(benzylamino)-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidine-5-carboxamide is CN1CCC(c2ccc(Nc3ncc(C(N)=O)c(NCc4ccccc4)n3)cc2)CC1.
What is the InChIKey of 4-(benzylamino)-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidine-5-carboxamide?
The InChIKey is SAIDBURXYHDRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O/c1-30-13-11-19(12-14-30)18-7-9-20(10-8-18)28-24-27-16-21(22(25)31)23(29-24)26-15-17-5-3-2-4-6-17/h2-10,16,19H,11-15H2,1H3,(H2,25,31)(H2,26,27,28,29).
What are the key properties of 4-(benzylamino)-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidine-5-carboxamide?
4-(benzylamino)-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 416.53 g/mol, XLogP of 3.74, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-2-[4-(1-methylpiperidin-4-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 44561474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).