N-[2-[2-(2-acetamidoethylamino)phenyl]pyrimidin-4-yl]-2-(4-cyclohexyl-2-methylpiperazin-1-yl)acetamide

C27H39N7O2 — CID 174464791

IUPACN-[2-[2-(2-acetamidoethylamino)phenyl]pyrimidin-4-yl]-2-(4-cyclohexyl-2-methylpiperazin-1-yl)acetamide
SMILESCC(=O)NCCNc1ccccc1-c1nccc(NC(=O)CN2CCN(C3CCCCC3)CC2C)n1
InChIInChI=1S/C27H39N7O2/c1-20-18-34(22-8-4-3-5-9-22)17-16-33(20)19-26(36)31-25-12-13-30-27(32-25)23-10-6-7-11-24(23)29-15-14-28-21(2)35/h6-7,10-13,20,22,29H,3-5,8-9,14-19H2,1-2H3,(H,28,35)(H,30,31,32,36)
InChIKeyKGCULOMBAAJHHH-UHFFFAOYSA-N
MW493.66 g/mol
LogP2.97
Rot. Bonds9

About N-[2-[2-(2-acetamidoethylamino)phenyl]pyrimidin-4-yl]-2-(4-cyclohexyl-2-methylpiperazin-1-yl)acetamide

N-[2-[2-(2-acetamidoethylamino)phenyl]pyrimidin-4-yl]-2-(4-cyclohexyl-2-methylpiperazin-1-yl)acetamide (PubChem CID 174464791) has the molecular formula C27H39N7O2 and a molecular weight of 493.66 g/mol. Its IUPAC name is N-[2-[2-(2-acetamidoethylamino)phenyl]pyrimidin-4-yl]-2-(4-cyclohexyl-2-methylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-[2-(2-acetamidoethylamino)phenyl]pyrimidin-4-yl]-2-(4-cyclohexyl-2-methylpiperazin-1-yl)acetamide
PubChem CID174464791
Molecular FormulaC27H39N7O2
Molecular Weight493.66 g/mol
Exact Mass493.32
IUPAC NameN-[2-[2-(2-acetamidoethylamino)phenyl]pyrimidin-4-yl]-2-(4-cyclohexyl-2-methylpiperazin-1-yl)acetamide
SMILESCC(=O)NCCNc1ccccc1-c1nccc(NC(=O)CN2CCN(C3CCCCC3)CC2C)n1
InChIInChI=1S/C27H39N7O2/c1-20-18-34(22-8-4-3-5-9-22)17-16-33(20)19-26(36)31-25-12-13-30-27(32-25)23-10-6-7-11-24(23)29-15-14-28-21(2)35/h6-7,10-13,20,22,29H,3-5,8-9,14-19H2,1-2H3,(H,28,35)(H,30,31,32,36)
InChIKeyKGCULOMBAAJHHH-UHFFFAOYSA-N
XLogP2.97
TPSA102.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.66
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-acetamidoethylamino)phenyl]pyrimidin-4-yl]-2-(4-cyclohexyl-2-methylpiperazin-1-yl)acetamide?
The IUPAC name of N-[2-[2-(2-acetamidoethylamino)phenyl]pyrimidin-4-yl]-2-(4-cyclohexyl-2-methylpiperazin-1-yl)acetamide (CID 174464791) is N-[2-[2-(2-acetamidoethylamino)phenyl]pyrimidin-4-yl]-2-(4-cyclohexyl-2-methylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-[2-[2-(2-acetamidoethylamino)phenyl]pyrimidin-4-yl]-2-(4-cyclohexyl-2-methylpiperazin-1-yl)acetamide?
The canonical SMILES for N-[2-[2-(2-acetamidoethylamino)phenyl]pyrimidin-4-yl]-2-(4-cyclohexyl-2-methylpiperazin-1-yl)acetamide is CC(=O)NCCNc1ccccc1-c1nccc(NC(=O)CN2CCN(C3CCCCC3)CC2C)n1.
What is the InChIKey of N-[2-[2-(2-acetamidoethylamino)phenyl]pyrimidin-4-yl]-2-(4-cyclohexyl-2-methylpiperazin-1-yl)acetamide?
The InChIKey is KGCULOMBAAJHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N7O2/c1-20-18-34(22-8-4-3-5-9-22)17-16-33(20)19-26(36)31-25-12-13-30-27(32-25)23-10-6-7-11-24(23)29-15-14-28-21(2)35/h6-7,10-13,20,22,29H,3-5,8-9,14-19H2,1-2H3,(H,28,35)(H,30,31,32,36).
What are the key properties of N-[2-[2-(2-acetamidoethylamino)phenyl]pyrimidin-4-yl]-2-(4-cyclohexyl-2-methylpiperazin-1-yl)acetamide?
N-[2-[2-(2-acetamidoethylamino)phenyl]pyrimidin-4-yl]-2-(4-cyclohexyl-2-methylpiperazin-1-yl)acetamide has a molecular weight of 493.66 g/mol, XLogP of 2.97, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-acetamidoethylamino)phenyl]pyrimidin-4-yl]-2-(4-cyclohexyl-2-methylpiperazin-1-yl)acetamide is sourced from PubChem (CID 174464791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).