4-[[4-amino-5-(2-methoxybenzoyl)pyrimidin-2-yl]amino]-N-(3-methylphenyl)piperidine-1-carboxamide

C25H28N6O3 — CID 56666446

IUPAC4-[[4-amino-5-(2-methoxybenzoyl)pyrimidin-2-yl]amino]-N-(3-methylphenyl)piperidine-1-carboxamide
SMILESCOc1ccccc1C(=O)c1cnc(NC2CCN(C(=O)Nc3cccc(C)c3)CC2)nc1N
InChIInChI=1S/C25H28N6O3/c1-16-6-5-7-18(14-16)29-25(33)31-12-10-17(11-13-31)28-24-27-15-20(23(26)30-24)22(32)19-8-3-4-9-21(19)34-2/h3-9,14-15,17H,10-13H2,1-2H3,(H,29,33)(H3,26,27,28,30)
InChIKeyAUYPQVWMDCSGDA-UHFFFAOYSA-N
MW460.54 g/mol
LogP3.72
Rot. Bonds6

About 4-[[4-amino-5-(2-methoxybenzoyl)pyrimidin-2-yl]amino]-N-(3-methylphenyl)piperidine-1-carboxamide

4-[[4-amino-5-(2-methoxybenzoyl)pyrimidin-2-yl]amino]-N-(3-methylphenyl)piperidine-1-carboxamide (PubChem CID 56666446) has the molecular formula C25H28N6O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is 4-[[4-amino-5-(2-methoxybenzoyl)pyrimidin-2-yl]amino]-N-(3-methylphenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[[4-amino-5-(2-methoxybenzoyl)pyrimidin-2-yl]amino]-N-(3-methylphenyl)piperidine-1-carboxamide
PubChem CID56666446
Molecular FormulaC25H28N6O3
Molecular Weight460.54 g/mol
Exact Mass460.22
IUPAC Name4-[[4-amino-5-(2-methoxybenzoyl)pyrimidin-2-yl]amino]-N-(3-methylphenyl)piperidine-1-carboxamide
SMILESCOc1ccccc1C(=O)c1cnc(NC2CCN(C(=O)Nc3cccc(C)c3)CC2)nc1N
InChIInChI=1S/C25H28N6O3/c1-16-6-5-7-18(14-16)29-25(33)31-12-10-17(11-13-31)28-24-27-15-20(23(26)30-24)22(32)19-8-3-4-9-21(19)34-2/h3-9,14-15,17H,10-13H2,1-2H3,(H,29,33)(H3,26,27,28,30)
InChIKeyAUYPQVWMDCSGDA-UHFFFAOYSA-N
XLogP3.72
TPSA122.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-5-(2-methoxybenzoyl)pyrimidin-2-yl]amino]-N-(3-methylphenyl)piperidine-1-carboxamide?
The IUPAC name of 4-[[4-amino-5-(2-methoxybenzoyl)pyrimidin-2-yl]amino]-N-(3-methylphenyl)piperidine-1-carboxamide (CID 56666446) is 4-[[4-amino-5-(2-methoxybenzoyl)pyrimidin-2-yl]amino]-N-(3-methylphenyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[[4-amino-5-(2-methoxybenzoyl)pyrimidin-2-yl]amino]-N-(3-methylphenyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[[4-amino-5-(2-methoxybenzoyl)pyrimidin-2-yl]amino]-N-(3-methylphenyl)piperidine-1-carboxamide is COc1ccccc1C(=O)c1cnc(NC2CCN(C(=O)Nc3cccc(C)c3)CC2)nc1N.
What is the InChIKey of 4-[[4-amino-5-(2-methoxybenzoyl)pyrimidin-2-yl]amino]-N-(3-methylphenyl)piperidine-1-carboxamide?
The InChIKey is AUYPQVWMDCSGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3/c1-16-6-5-7-18(14-16)29-25(33)31-12-10-17(11-13-31)28-24-27-15-20(23(26)30-24)22(32)19-8-3-4-9-21(19)34-2/h3-9,14-15,17H,10-13H2,1-2H3,(H,29,33)(H3,26,27,28,30).
What are the key properties of 4-[[4-amino-5-(2-methoxybenzoyl)pyrimidin-2-yl]amino]-N-(3-methylphenyl)piperidine-1-carboxamide?
4-[[4-amino-5-(2-methoxybenzoyl)pyrimidin-2-yl]amino]-N-(3-methylphenyl)piperidine-1-carboxamide has a molecular weight of 460.54 g/mol, XLogP of 3.72, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-5-(2-methoxybenzoyl)pyrimidin-2-yl]amino]-N-(3-methylphenyl)piperidine-1-carboxamide is sourced from PubChem (CID 56666446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).