N-(1-benzylpiperidin-4-yl)-N-methyl-2-[[5-methyl-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]acetamide

C28H36N6O — CID 70847891

IUPACN-(1-benzylpiperidin-4-yl)-N-methyl-2-[[5-methyl-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]acetamide
SMILESCc1ccc(CNc2ncc(C)c(NCC(=O)N(C)C3CCN(Cc4ccccc4)CC3)n2)cc1
InChIInChI=1S/C28H36N6O/c1-21-9-11-23(12-10-21)18-31-28-30-17-22(2)27(32-28)29-19-26(35)33(3)25-13-15-34(16-14-25)20-24-7-5-4-6-8-24/h4-12,17,25H,13-16,18-20H2,1-3H3,(H2,29,30,31,32)
InChIKeyRXFBTBMVHAYLPQ-UHFFFAOYSA-N
MW472.64 g/mol
LogP4.24
Rot. Bonds9

About N-(1-benzylpiperidin-4-yl)-N-methyl-2-[[5-methyl-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]acetamide

N-(1-benzylpiperidin-4-yl)-N-methyl-2-[[5-methyl-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]acetamide (PubChem CID 70847891) has the molecular formula C28H36N6O and a molecular weight of 472.64 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-N-methyl-2-[[5-methyl-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]acetamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-N-methyl-2-[[5-methyl-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]acetamide
PubChem CID70847891
Molecular FormulaC28H36N6O
Molecular Weight472.64 g/mol
Exact Mass472.30
IUPAC NameN-(1-benzylpiperidin-4-yl)-N-methyl-2-[[5-methyl-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]acetamide
SMILESCc1ccc(CNc2ncc(C)c(NCC(=O)N(C)C3CCN(Cc4ccccc4)CC3)n2)cc1
InChIInChI=1S/C28H36N6O/c1-21-9-11-23(12-10-21)18-31-28-30-17-22(2)27(32-28)29-19-26(35)33(3)25-13-15-34(16-14-25)20-24-7-5-4-6-8-24/h4-12,17,25H,13-16,18-20H2,1-3H3,(H2,29,30,31,32)
InChIKeyRXFBTBMVHAYLPQ-UHFFFAOYSA-N
XLogP4.24
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.64
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-N-methyl-2-[[5-methyl-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]acetamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-N-methyl-2-[[5-methyl-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]acetamide (CID 70847891) is N-(1-benzylpiperidin-4-yl)-N-methyl-2-[[5-methyl-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]acetamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-N-methyl-2-[[5-methyl-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]acetamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-N-methyl-2-[[5-methyl-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]acetamide is Cc1ccc(CNc2ncc(C)c(NCC(=O)N(C)C3CCN(Cc4ccccc4)CC3)n2)cc1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-N-methyl-2-[[5-methyl-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]acetamide?
The InChIKey is RXFBTBMVHAYLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O/c1-21-9-11-23(12-10-21)18-31-28-30-17-22(2)27(32-28)29-19-26(35)33(3)25-13-15-34(16-14-25)20-24-7-5-4-6-8-24/h4-12,17,25H,13-16,18-20H2,1-3H3,(H2,29,30,31,32).
What are the key properties of N-(1-benzylpiperidin-4-yl)-N-methyl-2-[[5-methyl-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]acetamide?
N-(1-benzylpiperidin-4-yl)-N-methyl-2-[[5-methyl-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]acetamide has a molecular weight of 472.64 g/mol, XLogP of 4.24, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-N-methyl-2-[[5-methyl-2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]acetamide is sourced from PubChem (CID 70847891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).