3-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide

C23H25BrN6O — CID 44522164

IUPAC3-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
SMILESCN1CCC(NC(=O)c2cccc(Nc3cc(Nc4cccc(Br)c4)ncn3)c2)CC1
InChIInChI=1S/C23H25BrN6O/c1-30-10-8-18(9-11-30)29-23(31)16-4-2-6-19(12-16)27-21-14-22(26-15-25-21)28-20-7-3-5-17(24)13-20/h2-7,12-15,18H,8-11H2,1H3,(H,29,31)(H2,25,26,27,28)
InChIKeyDEHZTYPWDZBYNC-UHFFFAOYSA-N
MW481.40 g/mol
LogP4.55
Rot. Bonds6

About 3-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide

3-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 44522164) has the molecular formula C23H25BrN6O and a molecular weight of 481.40 g/mol. Its IUPAC name is 3-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name3-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID44522164
Molecular FormulaC23H25BrN6O
Molecular Weight481.40 g/mol
Exact Mass480.13
IUPAC Name3-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
SMILESCN1CCC(NC(=O)c2cccc(Nc3cc(Nc4cccc(Br)c4)ncn3)c2)CC1
InChIInChI=1S/C23H25BrN6O/c1-30-10-8-18(9-11-30)29-23(31)16-4-2-6-19(12-16)27-21-14-22(26-15-25-21)28-20-7-3-5-17(24)13-20/h2-7,12-15,18H,8-11H2,1H3,(H,29,31)(H2,25,26,27,28)
InChIKeyDEHZTYPWDZBYNC-UHFFFAOYSA-N
XLogP4.55
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.40
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide 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-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 3-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide (CID 44522164) is 3-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 3-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 3-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide is CN1CCC(NC(=O)c2cccc(Nc3cc(Nc4cccc(Br)c4)ncn3)c2)CC1.
What is the InChIKey of 3-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is DEHZTYPWDZBYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN6O/c1-30-10-8-18(9-11-30)29-23(31)16-4-2-6-19(12-16)27-21-14-22(26-15-25-21)28-20-7-3-5-17(24)13-20/h2-7,12-15,18H,8-11H2,1H3,(H,29,31)(H2,25,26,27,28).
What are the key properties of 3-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide?
3-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 481.40 g/mol, XLogP of 4.55, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 44522164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).