(Z)-3-[4-[2-(6-chloroimidazo[1,2-a]pyrazin-3-yl)pyrimidin-4-yl]-3,6-dimethylpiperazin-2-yl]-4-iminobut-2-en-2-amine

C20H24ClN9 — CID 139357934

IUPAC(Z)-3-[4-[2-(6-chloroimidazo[1,2-a]pyrazin-3-yl)pyrimidin-4-yl]-3,6-dimethylpiperazin-2-yl]-4-iminobut-2-en-2-amine
SMILES[H]/N=C/C(=C(/C)N)C1NC(C)CN(c2ccnc(-c3cnc4cnc(Cl)cn34)n2)C1C
InChIInChI=1S/C20H24ClN9/c1-11-9-29(13(3)19(27-11)14(6-22)12(2)23)17-4-5-24-20(28-17)15-7-26-18-8-25-16(21)10-30(15)18/h4-8,10-11,13,19,22,27H,9,23H2,1-3H3/b14-12+,22-6+
InChIKeyWTHOQBFCKOTQOZ-PNPDVUDHSA-N
MW425.93 g/mol
LogP2.28
Rot. Bonds4

About (Z)-3-[4-[2-(6-chloroimidazo[1,2-a]pyrazin-3-yl)pyrimidin-4-yl]-3,6-dimethylpiperazin-2-yl]-4-iminobut-2-en-2-amine

(Z)-3-[4-[2-(6-chloroimidazo[1,2-a]pyrazin-3-yl)pyrimidin-4-yl]-3,6-dimethylpiperazin-2-yl]-4-iminobut-2-en-2-amine (PubChem CID 139357934) has the molecular formula C20H24ClN9 and a molecular weight of 425.93 g/mol. Its IUPAC name is (Z)-3-[4-[2-(6-chloroimidazo[1,2-a]pyrazin-3-yl)pyrimidin-4-yl]-3,6-dimethylpiperazin-2-yl]-4-iminobut-2-en-2-amine.

Molecular Properties

Compound Name(Z)-3-[4-[2-(6-chloroimidazo[1,2-a]pyrazin-3-yl)pyrimidin-4-yl]-3,6-dimethylpiperazin-2-yl]-4-iminobut-2-en-2-amine
PubChem CID139357934
Molecular FormulaC20H24ClN9
Molecular Weight425.93 g/mol
Exact Mass425.18
IUPAC Name(Z)-3-[4-[2-(6-chloroimidazo[1,2-a]pyrazin-3-yl)pyrimidin-4-yl]-3,6-dimethylpiperazin-2-yl]-4-iminobut-2-en-2-amine
SMILES[H]/N=C/C(=C(/C)N)C1NC(C)CN(c2ccnc(-c3cnc4cnc(Cl)cn34)n2)C1C
InChIInChI=1S/C20H24ClN9/c1-11-9-29(13(3)19(27-11)14(6-22)12(2)23)17-4-5-24-20(28-17)15-7-26-18-8-25-16(21)10-30(15)18/h4-8,10-11,13,19,22,27H,9,23H2,1-3H3/b14-12+,22-6+
InChIKeyWTHOQBFCKOTQOZ-PNPDVUDHSA-N
XLogP2.28
TPSA121.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.93
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (Z)-3-[4-[2-(6-chloroimidazo[1,2-a]pyrazin-3-yl)pyrimidin-4-yl]-3,6-dimethylpiperazin-2-yl]-4-iminobut-2-en-2-amine with MolForge

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Related Compounds

(Z)-2-[4-[2-(6-bromoimidazo[1,2-a]pyrazin-3-yl)pyrimidin-4-yl]-3,6-dimethylpiperazin-2-yl]-3-iminoprop-1-en-1-amine
CID 139358440
(Z)-2-[3,6-dimethyl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperazin-2-yl]-3-iminoprop-1-en-1-amine;ethane
CID 153330909
(Z)-4-imino-3-[3-methyl-1-(oxetan-3-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]piperazin-2-yl]but-2-en-2-amine
CID 153331540
(Z)-4-imino-3-[6-methyl-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperazin-2-yl]pent-2-en-2-amine
CID 139357775
[(E)-3-amino-2-[4-[2-(6-chloroimidazo[1,2-a]pyrazin-3-yl)pyrimidin-4-yl]-3-methylmorpholin-2-yl]prop-2-enylidene]azanium
CID 153330893
1-[2-(6-chloro-7-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]-2,5-dimethylpiperidine-3-carboxamide
CID 139356979
(2S,3R)-4-[2-(6-chloroimidazo[1,2-a]pyrazin-3-yl)pyrimidin-4-yl]-3-methyl-2-(1H-pyrazol-4-yl)morpholine
CID 175064738
(E)-2-[4-[2-(6-chloroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]morpholin-2-yl]-3-iminoprop-1-en-1-amine
CID 153331529
6-methyl-3-[4-[3-methyl-5-(3H-pyrrol-5-yl)piperazin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyrazine
CID 167611218
1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-6-methylpiperidine-3-carboxamide
CID 139357987
6-chloro-3-[4-[3-(1H-pyrazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyrazine
CID 139358791
(3R,5R)-1-[2-(6-chloroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]-5-methylpiperidin-3-amine
CID 139344427

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[2-(6-chloroimidazo[1,2-a]pyrazin-3-yl)pyrimidin-4-yl]-3,6-dimethylpiperazin-2-yl]-4-iminobut-2-en-2-amine?
The IUPAC name of (Z)-3-[4-[2-(6-chloroimidazo[1,2-a]pyrazin-3-yl)pyrimidin-4-yl]-3,6-dimethylpiperazin-2-yl]-4-iminobut-2-en-2-amine (CID 139357934) is (Z)-3-[4-[2-(6-chloroimidazo[1,2-a]pyrazin-3-yl)pyrimidin-4-yl]-3,6-dimethylpiperazin-2-yl]-4-iminobut-2-en-2-amine.
What is the SMILES notation for (Z)-3-[4-[2-(6-chloroimidazo[1,2-a]pyrazin-3-yl)pyrimidin-4-yl]-3,6-dimethylpiperazin-2-yl]-4-iminobut-2-en-2-amine?
The canonical SMILES for (Z)-3-[4-[2-(6-chloroimidazo[1,2-a]pyrazin-3-yl)pyrimidin-4-yl]-3,6-dimethylpiperazin-2-yl]-4-iminobut-2-en-2-amine is [H]/N=C/C(=C(/C)N)C1NC(C)CN(c2ccnc(-c3cnc4cnc(Cl)cn34)n2)C1C.
What is the InChIKey of (Z)-3-[4-[2-(6-chloroimidazo[1,2-a]pyrazin-3-yl)pyrimidin-4-yl]-3,6-dimethylpiperazin-2-yl]-4-iminobut-2-en-2-amine?
The InChIKey is WTHOQBFCKOTQOZ-PNPDVUDHSA-N. The full InChI is InChI=1S/C20H24ClN9/c1-11-9-29(13(3)19(27-11)14(6-22)12(2)23)17-4-5-24-20(28-17)15-7-26-18-8-25-16(21)10-30(15)18/h4-8,10-11,13,19,22,27H,9,23H2,1-3H3/b14-12+,22-6+.
What are the key properties of (Z)-3-[4-[2-(6-chloroimidazo[1,2-a]pyrazin-3-yl)pyrimidin-4-yl]-3,6-dimethylpiperazin-2-yl]-4-iminobut-2-en-2-amine?
(Z)-3-[4-[2-(6-chloroimidazo[1,2-a]pyrazin-3-yl)pyrimidin-4-yl]-3,6-dimethylpiperazin-2-yl]-4-iminobut-2-en-2-amine has a molecular weight of 425.93 g/mol, XLogP of 2.28, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-[2-(6-chloroimidazo[1,2-a]pyrazin-3-yl)pyrimidin-4-yl]-3,6-dimethylpiperazin-2-yl]-4-iminobut-2-en-2-amine is sourced from PubChem (CID 139357934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).