1-[4-[2-[2-[[(3Z)-3-amino-5-iminopenta-1,3-dien-2-yl]iminomethyl]-1H-imidazol-5-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone

C19H23N9O — CID 153330790

IUPAC1-[4-[2-[2-[[(3Z)-3-amino-5-iminopenta-1,3-dien-2-yl]iminomethyl]-1H-imidazol-5-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILES[H]/N=C/C=C(\N)C(=C)/N=C/c1ncc(-c2nccc(N3CCN(C(C)=O)CC3)n2)[nH]1
InChIInChI=1S/C19H23N9O/c1-13(15(21)3-5-20)23-12-17-24-11-16(25-17)19-22-6-4-18(26-19)28-9-7-27(8-10-28)14(2)29/h3-6,11-12,20H,1,7-10,21H2,2H3,(H,24,25)/b15-3-,20-5+,23-12+
InChIKeyCBZKMTAWRLJXMQ-KJXMNWCPSA-N
MW393.46 g/mol
LogP0.96
Rot. Bonds6

About 1-[4-[2-[2-[[(3Z)-3-amino-5-iminopenta-1,3-dien-2-yl]iminomethyl]-1H-imidazol-5-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone

1-[4-[2-[2-[[(3Z)-3-amino-5-iminopenta-1,3-dien-2-yl]iminomethyl]-1H-imidazol-5-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 153330790) has the molecular formula C19H23N9O and a molecular weight of 393.46 g/mol. Its IUPAC name is 1-[4-[2-[2-[[(3Z)-3-amino-5-iminopenta-1,3-dien-2-yl]iminomethyl]-1H-imidazol-5-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[2-[[(3Z)-3-amino-5-iminopenta-1,3-dien-2-yl]iminomethyl]-1H-imidazol-5-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID153330790
Molecular FormulaC19H23N9O
Molecular Weight393.46 g/mol
Exact Mass393.20
IUPAC Name1-[4-[2-[2-[[(3Z)-3-amino-5-iminopenta-1,3-dien-2-yl]iminomethyl]-1H-imidazol-5-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILES[H]/N=C/C=C(\N)C(=C)/N=C/c1ncc(-c2nccc(N3CCN(C(C)=O)CC3)n2)[nH]1
InChIInChI=1S/C19H23N9O/c1-13(15(21)3-5-20)23-12-17-24-11-16(25-17)19-22-6-4-18(26-19)28-9-7-27(8-10-28)14(2)29/h3-6,11-12,20H,1,7-10,21H2,2H3,(H,24,25)/b15-3-,20-5+,23-12+
InChIKeyCBZKMTAWRLJXMQ-KJXMNWCPSA-N
XLogP0.96
TPSA140.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[4-[2-[2-[[(3Z)-3-amino-5-iminopenta-1,3-dien-2-yl]iminomethyl]-1H-imidazol-5-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

1-[4-[4-[2-[(Z)-3-iminobut-1-enyl]-1H-imidazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethanone
CID 153331068
1-[4-(2-hydrazinylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 80928222
[5-[4-[2-(methoxymethyl)morpholin-4-yl]pyrimidin-2-yl]-1H-imidazol-2-yl]methanimine
CID 139358493
1-[4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 139357653
1-[4-[2-(methylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone
CID 80821422
ethane;(Z)-4-iminobut-2-en-2-amine;3-[4-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 153331635
1-[4-[2-[6-(5-methyl-1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 139359521
(Z)-3-[5-(6-piperazin-1-yl-2-pyridinyl)-1H-imidazol-2-yl]-1-pyrrolidin-1-ylprop-2-en-1-imine
CID 146410910
1-[4-[2-(6-pyridin-3-ylimidazo[1,2-a]pyrazin-3-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 139357548
1-[(2Z)-4-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-2-hydrazinylidenepiperazin-1-yl]ethanone
CID 153330697
1-[4-(2-chloropyrimidin-4-yl)piperazin-1-yl]ethanone;1-[4-(4-chloropyrimidin-2-yl)piperazin-1-yl]ethanone;2,4-dichloropyrimidine;1-piperazin-1-ylethanone
CID 159427161
2-(2-chlorophenyl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 56528341

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-[[(3Z)-3-amino-5-iminopenta-1,3-dien-2-yl]iminomethyl]-1H-imidazol-5-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-[2-[[(3Z)-3-amino-5-iminopenta-1,3-dien-2-yl]iminomethyl]-1H-imidazol-5-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 153330790) is 1-[4-[2-[2-[[(3Z)-3-amino-5-iminopenta-1,3-dien-2-yl]iminomethyl]-1H-imidazol-5-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-[2-[[(3Z)-3-amino-5-iminopenta-1,3-dien-2-yl]iminomethyl]-1H-imidazol-5-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-[2-[[(3Z)-3-amino-5-iminopenta-1,3-dien-2-yl]iminomethyl]-1H-imidazol-5-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone is [H]/N=C/C=C(\N)C(=C)/N=C/c1ncc(-c2nccc(N3CCN(C(C)=O)CC3)n2)[nH]1.
What is the InChIKey of 1-[4-[2-[2-[[(3Z)-3-amino-5-iminopenta-1,3-dien-2-yl]iminomethyl]-1H-imidazol-5-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is CBZKMTAWRLJXMQ-KJXMNWCPSA-N. The full InChI is InChI=1S/C19H23N9O/c1-13(15(21)3-5-20)23-12-17-24-11-16(25-17)19-22-6-4-18(26-19)28-9-7-27(8-10-28)14(2)29/h3-6,11-12,20H,1,7-10,21H2,2H3,(H,24,25)/b15-3-,20-5+,23-12+.
What are the key properties of 1-[4-[2-[2-[[(3Z)-3-amino-5-iminopenta-1,3-dien-2-yl]iminomethyl]-1H-imidazol-5-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone?
1-[4-[2-[2-[[(3Z)-3-amino-5-iminopenta-1,3-dien-2-yl]iminomethyl]-1H-imidazol-5-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 393.46 g/mol, XLogP of 0.96, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[2-[[(3Z)-3-amino-5-iminopenta-1,3-dien-2-yl]iminomethyl]-1H-imidazol-5-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 153330790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).