2-[4-(cyanomethyl)piperazin-1-yl]-4-methanimidoyl-6-[4-(2-piperazin-1-ylethoxy)anilino]pyrimidine-5-carboxamide

C24H32N10O2 — CID 89416809

IUPAC2-[4-(cyanomethyl)piperazin-1-yl]-4-methanimidoyl-6-[4-(2-piperazin-1-ylethoxy)anilino]pyrimidine-5-carboxamide
SMILES[H]/N=C/c1nc(N2CCN(CC#N)CC2)nc(Nc2ccc(OCCN3CCNCC3)cc2)c1C(N)=O
InChIInChI=1S/C24H32N10O2/c25-5-8-32-11-13-34(14-12-32)24-30-20(17-26)21(22(27)35)23(31-24)29-18-1-3-19(4-2-18)36-16-15-33-9-6-28-7-10-33/h1-4,17,26,28H,6-16H2,(H2,27,35)(H,29,30,31)/b26-17+
InChIKeyZUDOKQORZXFTQY-YZSQISJMSA-N
MW492.59 g/mol
LogP0.25
Rot. Bonds10

About 2-[4-(cyanomethyl)piperazin-1-yl]-4-methanimidoyl-6-[4-(2-piperazin-1-ylethoxy)anilino]pyrimidine-5-carboxamide

2-[4-(cyanomethyl)piperazin-1-yl]-4-methanimidoyl-6-[4-(2-piperazin-1-ylethoxy)anilino]pyrimidine-5-carboxamide (PubChem CID 89416809) has the molecular formula C24H32N10O2 and a molecular weight of 492.59 g/mol. Its IUPAC name is 2-[4-(cyanomethyl)piperazin-1-yl]-4-methanimidoyl-6-[4-(2-piperazin-1-ylethoxy)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[4-(cyanomethyl)piperazin-1-yl]-4-methanimidoyl-6-[4-(2-piperazin-1-ylethoxy)anilino]pyrimidine-5-carboxamide
PubChem CID89416809
Molecular FormulaC24H32N10O2
Molecular Weight492.59 g/mol
Exact Mass492.27
IUPAC Name2-[4-(cyanomethyl)piperazin-1-yl]-4-methanimidoyl-6-[4-(2-piperazin-1-ylethoxy)anilino]pyrimidine-5-carboxamide
SMILES[H]/N=C/c1nc(N2CCN(CC#N)CC2)nc(Nc2ccc(OCCN3CCNCC3)cc2)c1C(N)=O
InChIInChI=1S/C24H32N10O2/c25-5-8-32-11-13-34(14-12-32)24-30-20(17-26)21(22(27)35)23(31-24)29-18-1-3-19(4-2-18)36-16-15-33-9-6-28-7-10-33/h1-4,17,26,28H,6-16H2,(H2,27,35)(H,29,30,31)/b26-17+
InChIKeyZUDOKQORZXFTQY-YZSQISJMSA-N
XLogP0.25
TPSA159.52 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.59
LogP ≤ 50.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyanomethyl)piperazin-1-yl]-4-methanimidoyl-6-[4-(2-piperazin-1-ylethoxy)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[4-(cyanomethyl)piperazin-1-yl]-4-methanimidoyl-6-[4-(2-piperazin-1-ylethoxy)anilino]pyrimidine-5-carboxamide (CID 89416809) is 2-[4-(cyanomethyl)piperazin-1-yl]-4-methanimidoyl-6-[4-(2-piperazin-1-ylethoxy)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[4-(cyanomethyl)piperazin-1-yl]-4-methanimidoyl-6-[4-(2-piperazin-1-ylethoxy)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[4-(cyanomethyl)piperazin-1-yl]-4-methanimidoyl-6-[4-(2-piperazin-1-ylethoxy)anilino]pyrimidine-5-carboxamide is [H]/N=C/c1nc(N2CCN(CC#N)CC2)nc(Nc2ccc(OCCN3CCNCC3)cc2)c1C(N)=O.
What is the InChIKey of 2-[4-(cyanomethyl)piperazin-1-yl]-4-methanimidoyl-6-[4-(2-piperazin-1-ylethoxy)anilino]pyrimidine-5-carboxamide?
The InChIKey is ZUDOKQORZXFTQY-YZSQISJMSA-N. The full InChI is InChI=1S/C24H32N10O2/c25-5-8-32-11-13-34(14-12-32)24-30-20(17-26)21(22(27)35)23(31-24)29-18-1-3-19(4-2-18)36-16-15-33-9-6-28-7-10-33/h1-4,17,26,28H,6-16H2,(H2,27,35)(H,29,30,31)/b26-17+.
What are the key properties of 2-[4-(cyanomethyl)piperazin-1-yl]-4-methanimidoyl-6-[4-(2-piperazin-1-ylethoxy)anilino]pyrimidine-5-carboxamide?
2-[4-(cyanomethyl)piperazin-1-yl]-4-methanimidoyl-6-[4-(2-piperazin-1-ylethoxy)anilino]pyrimidine-5-carboxamide has a molecular weight of 492.59 g/mol, XLogP of 0.25, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyanomethyl)piperazin-1-yl]-4-methanimidoyl-6-[4-(2-piperazin-1-ylethoxy)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 89416809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).