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

C24H34N8O — CID 89416775

IUPAC2-(azepan-1-yl)-4-methanimidoyl-6-[4-(2-piperazin-1-ylethyl)anilino]pyrimidine-5-carboxamide
SMILES[H]/N=C/c1nc(N2CCCCCC2)nc(Nc2ccc(CCN3CCNCC3)cc2)c1C(N)=O
InChIInChI=1S/C24H34N8O/c25-17-20-21(22(26)33)23(30-24(29-20)32-12-3-1-2-4-13-32)28-19-7-5-18(6-8-19)9-14-31-15-10-27-11-16-31/h5-8,17,25,27H,1-4,9-16H2,(H2,26,33)(H,28,29,30)/b25-17+
InChIKeyGPGFCWXQUISDDZ-KOEQRZSOSA-N
MW450.59 g/mol
LogP2.14
Rot. Bonds8

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

2-(azepan-1-yl)-4-methanimidoyl-6-[4-(2-piperazin-1-ylethyl)anilino]pyrimidine-5-carboxamide (PubChem CID 89416775) has the molecular formula C24H34N8O and a molecular weight of 450.59 g/mol. Its IUPAC name is 2-(azepan-1-yl)-4-methanimidoyl-6-[4-(2-piperazin-1-ylethyl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-4-methanimidoyl-6-[4-(2-piperazin-1-ylethyl)anilino]pyrimidine-5-carboxamide
PubChem CID89416775
Molecular FormulaC24H34N8O
Molecular Weight450.59 g/mol
Exact Mass450.29
IUPAC Name2-(azepan-1-yl)-4-methanimidoyl-6-[4-(2-piperazin-1-ylethyl)anilino]pyrimidine-5-carboxamide
SMILES[H]/N=C/c1nc(N2CCCCCC2)nc(Nc2ccc(CCN3CCNCC3)cc2)c1C(N)=O
InChIInChI=1S/C24H34N8O/c25-17-20-21(22(26)33)23(30-24(29-20)32-12-3-1-2-4-13-32)28-19-7-5-18(6-8-19)9-14-31-15-10-27-11-16-31/h5-8,17,25,27H,1-4,9-16H2,(H2,26,33)(H,28,29,30)/b25-17+
InChIKeyGPGFCWXQUISDDZ-KOEQRZSOSA-N
XLogP2.14
TPSA123.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-4-methanimidoyl-6-[4-(2-piperazin-1-ylethyl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 2-(azepan-1-yl)-4-methanimidoyl-6-[4-(2-piperazin-1-ylethyl)anilino]pyrimidine-5-carboxamide (CID 89416775) is 2-(azepan-1-yl)-4-methanimidoyl-6-[4-(2-piperazin-1-ylethyl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(azepan-1-yl)-4-methanimidoyl-6-[4-(2-piperazin-1-ylethyl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(azepan-1-yl)-4-methanimidoyl-6-[4-(2-piperazin-1-ylethyl)anilino]pyrimidine-5-carboxamide is [H]/N=C/c1nc(N2CCCCCC2)nc(Nc2ccc(CCN3CCNCC3)cc2)c1C(N)=O.
What is the InChIKey of 2-(azepan-1-yl)-4-methanimidoyl-6-[4-(2-piperazin-1-ylethyl)anilino]pyrimidine-5-carboxamide?
The InChIKey is GPGFCWXQUISDDZ-KOEQRZSOSA-N. The full InChI is InChI=1S/C24H34N8O/c25-17-20-21(22(26)33)23(30-24(29-20)32-12-3-1-2-4-13-32)28-19-7-5-18(6-8-19)9-14-31-15-10-27-11-16-31/h5-8,17,25,27H,1-4,9-16H2,(H2,26,33)(H,28,29,30)/b25-17+.
What are the key properties of 2-(azepan-1-yl)-4-methanimidoyl-6-[4-(2-piperazin-1-ylethyl)anilino]pyrimidine-5-carboxamide?
2-(azepan-1-yl)-4-methanimidoyl-6-[4-(2-piperazin-1-ylethyl)anilino]pyrimidine-5-carboxamide has a molecular weight of 450.59 g/mol, XLogP of 2.14, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-4-methanimidoyl-6-[4-(2-piperazin-1-ylethyl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 89416775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).