2-(azepan-1-yl)-4-[4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide

C25H36N8O2 — CID 135220523

IUPAC2-(azepan-1-yl)-4-[4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide
SMILES[H]/N=C/c1nc(N2CCCCCC2)nc(Nc2ccc(N3CCCN(CCO)CC3)cc2)c1C(N)=O
InChIInChI=1S/C25H36N8O2/c26-18-21-22(23(27)35)24(30-25(29-21)33-11-3-1-2-4-12-33)28-19-6-8-20(9-7-19)32-13-5-10-31(14-15-32)16-17-34/h6-9,18,26,34H,1-5,10-17H2,(H2,27,35)(H,28,29,30)/b26-18+
InChIKeyAWWHJARRDJHWHS-NLRVBDNBSA-N
MW480.62 g/mol
LogP2.20
Rot. Bonds8

About 2-(azepan-1-yl)-4-[4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide

2-(azepan-1-yl)-4-[4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide (PubChem CID 135220523) has the molecular formula C25H36N8O2 and a molecular weight of 480.62 g/mol. Its IUPAC name is 2-(azepan-1-yl)-4-[4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-4-[4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide
PubChem CID135220523
Molecular FormulaC25H36N8O2
Molecular Weight480.62 g/mol
Exact Mass480.30
IUPAC Name2-(azepan-1-yl)-4-[4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide
SMILES[H]/N=C/c1nc(N2CCCCCC2)nc(Nc2ccc(N3CCCN(CCO)CC3)cc2)c1C(N)=O
InChIInChI=1S/C25H36N8O2/c26-18-21-22(23(27)35)24(30-25(29-21)33-11-3-1-2-4-12-33)28-19-6-8-20(9-7-19)32-13-5-10-31(14-15-32)16-17-34/h6-9,18,26,34H,1-5,10-17H2,(H2,27,35)(H,28,29,30)/b26-18+
InChIKeyAWWHJARRDJHWHS-NLRVBDNBSA-N
XLogP2.20
TPSA134.70 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.62
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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)piperazin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide
CID 89416760
4-(4-aminoanilino)-2-(azepan-1-yl)-6-methanimidoylpyrimidine-5-carboxamide
CID 89418193
2-(azepan-1-yl)-4-[4-[4-(cyanomethyl)piperidin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide
CID 142449636
hydroxymethyl 6-[4-[[2-(azepan-1-yl)-5-carbamoyl-6-methanimidoylpyrimidin-4-yl]amino]phenyl]-6-azaspiro[2.5]octane-2-carboxylate
CID 89416796
2-(azepan-1-yl)-4-methanimidoyl-6-[4-(3-piperazin-1-ylpropyl)anilino]pyrimidine-5-carboxamide
CID 135220225
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-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[4-(2-hydroxyethyl)piperidin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide
CID 89416769
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-[[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]amino]-6-methanimidoylpyrimidine-5-carboxamide
CID 89416797
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-[[1-[2-[4-(cyanomethyl)piperidin-1-yl]ethyl]piperidin-4-yl]amino]-6-methanimidoyl-2-piperidin-1-ylpyrimidine-5-carboxamide
CID 142449585
4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarboximidamide
CID 107223259

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-4-[4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
The IUPAC name of 2-(azepan-1-yl)-4-[4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide (CID 135220523) is 2-(azepan-1-yl)-4-[4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-(azepan-1-yl)-4-[4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
The canonical SMILES for 2-(azepan-1-yl)-4-[4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide is [H]/N=C/c1nc(N2CCCCCC2)nc(Nc2ccc(N3CCCN(CCO)CC3)cc2)c1C(N)=O.
What is the InChIKey of 2-(azepan-1-yl)-4-[4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
The InChIKey is AWWHJARRDJHWHS-NLRVBDNBSA-N. The full InChI is InChI=1S/C25H36N8O2/c26-18-21-22(23(27)35)24(30-25(29-21)33-11-3-1-2-4-12-33)28-19-6-8-20(9-7-19)32-13-5-10-31(14-15-32)16-17-34/h6-9,18,26,34H,1-5,10-17H2,(H2,27,35)(H,28,29,30)/b26-18+.
What are the key properties of 2-(azepan-1-yl)-4-[4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
2-(azepan-1-yl)-4-[4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide has a molecular weight of 480.62 g/mol, XLogP of 2.20, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-4-[4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide is sourced from PubChem (CID 135220523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).