2-(azepan-1-yl)-4-methanimidoyl-6-[4-(3-piperazin-1-ylpropyl)anilino]pyrimidine-5-carboxamide

C25H36N8O — CID 135220225

IUPAC2-(azepan-1-yl)-4-methanimidoyl-6-[4-(3-piperazin-1-ylpropyl)anilino]pyrimidine-5-carboxamide
SMILES[H]/N=C/c1nc(N2CCCCCC2)nc(Nc2ccc(CCCN3CCNCC3)cc2)c1C(N)=O
InChIInChI=1S/C25H36N8O/c26-18-21-22(23(27)34)24(31-25(30-21)33-14-3-1-2-4-15-33)29-20-9-7-19(8-10-20)6-5-13-32-16-11-28-12-17-32/h7-10,18,26,28H,1-6,11-17H2,(H2,27,34)(H,29,30,31)/b26-18+
InChIKeyUGYOXIPCVZAGHA-NLRVBDNBSA-N
MW464.62 g/mol
LogP2.53
Rot. Bonds9

About 2-(azepan-1-yl)-4-methanimidoyl-6-[4-(3-piperazin-1-ylpropyl)anilino]pyrimidine-5-carboxamide

2-(azepan-1-yl)-4-methanimidoyl-6-[4-(3-piperazin-1-ylpropyl)anilino]pyrimidine-5-carboxamide (PubChem CID 135220225) has the molecular formula C25H36N8O and a molecular weight of 464.62 g/mol. Its IUPAC name is 2-(azepan-1-yl)-4-methanimidoyl-6-[4-(3-piperazin-1-ylpropyl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-4-methanimidoyl-6-[4-(3-piperazin-1-ylpropyl)anilino]pyrimidine-5-carboxamide
PubChem CID135220225
Molecular FormulaC25H36N8O
Molecular Weight464.62 g/mol
Exact Mass464.30
IUPAC Name2-(azepan-1-yl)-4-methanimidoyl-6-[4-(3-piperazin-1-ylpropyl)anilino]pyrimidine-5-carboxamide
SMILES[H]/N=C/c1nc(N2CCCCCC2)nc(Nc2ccc(CCCN3CCNCC3)cc2)c1C(N)=O
InChIInChI=1S/C25H36N8O/c26-18-21-22(23(27)34)24(31-25(30-21)33-14-3-1-2-4-15-33)29-20-9-7-19(8-10-20)6-5-13-32-16-11-28-12-17-32/h7-10,18,26,28H,1-6,11-17H2,(H2,27,34)(H,29,30,31)/b26-18+
InChIKeyUGYOXIPCVZAGHA-NLRVBDNBSA-N
XLogP2.53
TPSA123.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.62
LogP ≤ 52.53
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-(3-piperazin-1-ylpropyl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 2-(azepan-1-yl)-4-methanimidoyl-6-[4-(3-piperazin-1-ylpropyl)anilino]pyrimidine-5-carboxamide (CID 135220225) is 2-(azepan-1-yl)-4-methanimidoyl-6-[4-(3-piperazin-1-ylpropyl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(azepan-1-yl)-4-methanimidoyl-6-[4-(3-piperazin-1-ylpropyl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(azepan-1-yl)-4-methanimidoyl-6-[4-(3-piperazin-1-ylpropyl)anilino]pyrimidine-5-carboxamide is [H]/N=C/c1nc(N2CCCCCC2)nc(Nc2ccc(CCCN3CCNCC3)cc2)c1C(N)=O.
What is the InChIKey of 2-(azepan-1-yl)-4-methanimidoyl-6-[4-(3-piperazin-1-ylpropyl)anilino]pyrimidine-5-carboxamide?
The InChIKey is UGYOXIPCVZAGHA-NLRVBDNBSA-N. The full InChI is InChI=1S/C25H36N8O/c26-18-21-22(23(27)34)24(31-25(30-21)33-14-3-1-2-4-15-33)29-20-9-7-19(8-10-20)6-5-13-32-16-11-28-12-17-32/h7-10,18,26,28H,1-6,11-17H2,(H2,27,34)(H,29,30,31)/b26-18+.
What are the key properties of 2-(azepan-1-yl)-4-methanimidoyl-6-[4-(3-piperazin-1-ylpropyl)anilino]pyrimidine-5-carboxamide?
2-(azepan-1-yl)-4-methanimidoyl-6-[4-(3-piperazin-1-ylpropyl)anilino]pyrimidine-5-carboxamide has a molecular weight of 464.62 g/mol, XLogP of 2.53, 9 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-(3-piperazin-1-ylpropyl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 135220225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).