2-(azepan-1-yl)-4-[[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]amino]-6-methanimidoylpyrimidine-5-carboxamide

C22H30N8O2 — CID 89416797

IUPAC2-(azepan-1-yl)-4-[[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]amino]-6-methanimidoylpyrimidine-5-carboxamide
SMILES[H]/N=C/c1nc(N2CCCCCC2)nc(Nc2ccc(N3CCC(O)CC3)nc2)c1C(N)=O
InChIInChI=1S/C22H30N8O2/c23-13-17-19(20(24)32)21(28-22(27-17)30-9-3-1-2-4-10-30)26-15-5-6-18(25-14-15)29-11-7-16(31)8-12-29/h5-6,13-14,16,23,31H,1-4,7-12H2,(H2,24,32)(H,26,27,28)/b23-13+
InChIKeyGFKWHZAGPDLSPU-YDZHTSKRSA-N
MW438.54 g/mol
LogP2.05
Rot. Bonds6

About 2-(azepan-1-yl)-4-[[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]amino]-6-methanimidoylpyrimidine-5-carboxamide

2-(azepan-1-yl)-4-[[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]amino]-6-methanimidoylpyrimidine-5-carboxamide (PubChem CID 89416797) has the molecular formula C22H30N8O2 and a molecular weight of 438.54 g/mol. Its IUPAC name is 2-(azepan-1-yl)-4-[[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]amino]-6-methanimidoylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-4-[[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]amino]-6-methanimidoylpyrimidine-5-carboxamide
PubChem CID89416797
Molecular FormulaC22H30N8O2
Molecular Weight438.54 g/mol
Exact Mass438.25
IUPAC Name2-(azepan-1-yl)-4-[[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]amino]-6-methanimidoylpyrimidine-5-carboxamide
SMILES[H]/N=C/c1nc(N2CCCCCC2)nc(Nc2ccc(N3CCC(O)CC3)nc2)c1C(N)=O
InChIInChI=1S/C22H30N8O2/c23-13-17-19(20(24)32)21(28-22(27-17)30-9-3-1-2-4-10-30)26-15-5-6-18(25-14-15)29-11-7-16(31)8-12-29/h5-6,13-14,16,23,31H,1-4,7-12H2,(H2,24,32)(H,26,27,28)/b23-13+
InChIKeyGFKWHZAGPDLSPU-YDZHTSKRSA-N
XLogP2.05
TPSA144.35 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.54
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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
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-[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
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-[1-[4-[[5-carbamoyl-2-(3-cyanopiperidin-1-yl)-6-methanimidoylpyrimidin-4-yl]amino]phenyl]piperidin-4-yl]acetic acid;ethane
CID 144539331
2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide
CID 89416760
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-[4-(2-cyanopropan-2-yl)piperidin-1-yl]anilino]-6-methanimidoyl-2-phenylpyrimidine-5-carboxamide
CID 142449533
3-[[5-cyclopropyl-2-[(6-piperidin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]propanamide
CID 68622907

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-4-[[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]amino]-6-methanimidoylpyrimidine-5-carboxamide?
The IUPAC name of 2-(azepan-1-yl)-4-[[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]amino]-6-methanimidoylpyrimidine-5-carboxamide (CID 89416797) is 2-(azepan-1-yl)-4-[[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]amino]-6-methanimidoylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-(azepan-1-yl)-4-[[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]amino]-6-methanimidoylpyrimidine-5-carboxamide?
The canonical SMILES for 2-(azepan-1-yl)-4-[[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]amino]-6-methanimidoylpyrimidine-5-carboxamide is [H]/N=C/c1nc(N2CCCCCC2)nc(Nc2ccc(N3CCC(O)CC3)nc2)c1C(N)=O.
What is the InChIKey of 2-(azepan-1-yl)-4-[[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]amino]-6-methanimidoylpyrimidine-5-carboxamide?
The InChIKey is GFKWHZAGPDLSPU-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H30N8O2/c23-13-17-19(20(24)32)21(28-22(27-17)30-9-3-1-2-4-10-30)26-15-5-6-18(25-14-15)29-11-7-16(31)8-12-29/h5-6,13-14,16,23,31H,1-4,7-12H2,(H2,24,32)(H,26,27,28)/b23-13+.
What are the key properties of 2-(azepan-1-yl)-4-[[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]amino]-6-methanimidoylpyrimidine-5-carboxamide?
2-(azepan-1-yl)-4-[[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]amino]-6-methanimidoylpyrimidine-5-carboxamide has a molecular weight of 438.54 g/mol, XLogP of 2.05, 6 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-[[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]amino]-6-methanimidoylpyrimidine-5-carboxamide is sourced from PubChem (CID 89416797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).