2-(azepan-1-yl)-4-[4-[4-(cyanomethyl)piperidin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide

C25H32N8O — CID 142449636

IUPAC2-(azepan-1-yl)-4-[4-[4-(cyanomethyl)piperidin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide
SMILES[H]/N=C/c1nc(N2CCCCCC2)nc(Nc2ccc(N3CCC(CC#N)CC3)cc2)c1C(N)=O
InChIInChI=1S/C25H32N8O/c26-12-9-18-10-15-32(16-11-18)20-7-5-19(6-8-20)29-24-22(23(28)34)21(17-27)30-25(31-24)33-13-3-1-2-4-14-33/h5-8,17-18,27H,1-4,9-11,13-16H2,(H2,28,34)(H,29,30,31)/b27-17+
InChIKeyOMLWXRBYTMGFJV-WPWMEQJKSA-N
MW460.59 g/mol
LogP3.83
Rot. Bonds7

About 2-(azepan-1-yl)-4-[4-[4-(cyanomethyl)piperidin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide

2-(azepan-1-yl)-4-[4-[4-(cyanomethyl)piperidin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide (PubChem CID 142449636) has the molecular formula C25H32N8O and a molecular weight of 460.59 g/mol. Its IUPAC name is 2-(azepan-1-yl)-4-[4-[4-(cyanomethyl)piperidin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-4-[4-[4-(cyanomethyl)piperidin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide
PubChem CID142449636
Molecular FormulaC25H32N8O
Molecular Weight460.59 g/mol
Exact Mass460.27
IUPAC Name2-(azepan-1-yl)-4-[4-[4-(cyanomethyl)piperidin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide
SMILES[H]/N=C/c1nc(N2CCCCCC2)nc(Nc2ccc(N3CCC(CC#N)CC3)cc2)c1C(N)=O
InChIInChI=1S/C25H32N8O/c26-12-9-18-10-15-32(16-11-18)20-7-5-19(6-8-20)29-24-22(23(28)34)21(17-27)30-25(31-24)33-13-3-1-2-4-14-33/h5-8,17-18,27H,1-4,9-11,13-16H2,(H2,28,34)(H,29,30,31)/b27-17+
InChIKeyOMLWXRBYTMGFJV-WPWMEQJKSA-N
XLogP3.83
TPSA135.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.59
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[4-(2-hydroxyethyl)piperidin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide
CID 89416769
2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide
CID 89416760
2-[1-[4-[[5-carbamoyl-2-(3-cyanopiperidin-1-yl)-6-methanimidoylpyrimidin-4-yl]amino]phenyl]piperidin-4-yl]acetic acid;ethane
CID 144539331
4-(4-aminoanilino)-2-(azepan-1-yl)-6-methanimidoylpyrimidine-5-carboxamide
CID 89418193
4-[[1-[2-[4-(cyanomethyl)piperidin-1-yl]ethyl]piperidin-4-yl]amino]-6-methanimidoyl-2-piperidin-1-ylpyrimidine-5-carboxamide
CID 142449585
2-(azepan-1-yl)-4-[4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide
CID 135220523
2-(azepan-1-yl)-4-[[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]amino]-6-methanimidoylpyrimidine-5-carboxamide
CID 89416797
hydroxymethyl 6-[4-[[2-(azepan-1-yl)-5-carbamoyl-6-methanimidoylpyrimidin-4-yl]amino]phenyl]-6-azaspiro[2.5]octane-2-carboxylate
CID 89416796
hydroxymethyl 6-[4-[[2-(azepan-1-yl)-5-carbamoyl-6-methanimidoylpyrimidin-4-yl]amino]phenyl]-6-azaspiro[2.5]octane-2-carboxylate;phosphinous acid;dihydrate
CID 160765981
2-(azepan-1-yl)-4-[4-[2-(2,2-dihydroxyethyl)tetrazol-5-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide
CID 123359759
2-(azepan-1-yl)-4-methanimidoyl-6-[4-(3-piperazin-1-ylpropyl)anilino]pyrimidine-5-carboxamide
CID 135220225
4-[4-[4-(2-cyanopropan-2-yl)piperidin-1-yl]anilino]-6-methanimidoyl-2-phenylpyrimidine-5-carboxamide
CID 142449533

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-4-[4-[4-(cyanomethyl)piperidin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
The IUPAC name of 2-(azepan-1-yl)-4-[4-[4-(cyanomethyl)piperidin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide (CID 142449636) is 2-(azepan-1-yl)-4-[4-[4-(cyanomethyl)piperidin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-(azepan-1-yl)-4-[4-[4-(cyanomethyl)piperidin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
The canonical SMILES for 2-(azepan-1-yl)-4-[4-[4-(cyanomethyl)piperidin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide is [H]/N=C/c1nc(N2CCCCCC2)nc(Nc2ccc(N3CCC(CC#N)CC3)cc2)c1C(N)=O.
What is the InChIKey of 2-(azepan-1-yl)-4-[4-[4-(cyanomethyl)piperidin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
The InChIKey is OMLWXRBYTMGFJV-WPWMEQJKSA-N. The full InChI is InChI=1S/C25H32N8O/c26-12-9-18-10-15-32(16-11-18)20-7-5-19(6-8-20)29-24-22(23(28)34)21(17-27)30-25(31-24)33-13-3-1-2-4-14-33/h5-8,17-18,27H,1-4,9-11,13-16H2,(H2,28,34)(H,29,30,31)/b27-17+.
What are the key properties of 2-(azepan-1-yl)-4-[4-[4-(cyanomethyl)piperidin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
2-(azepan-1-yl)-4-[4-[4-(cyanomethyl)piperidin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide has a molecular weight of 460.59 g/mol, XLogP of 3.83, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-4-[4-[4-(cyanomethyl)piperidin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide is sourced from PubChem (CID 142449636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).