(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

C21H24F3N9 — CID 139357775

IUPAC(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
SMILES[H]/N=C(C)/C(=C(/C)N)C1CN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)CC(C)N1
InChIInChI=1S/C21H24F3N9/c1-11-8-32(9-14(30-11)19(12(2)25)13(3)26)17-4-5-27-20(31-17)15-6-29-18-7-28-16(10-33(15)18)21(22,23)24/h4-7,10-11,14,25,30H,8-9,26H2,1-3H3/b19-13+,25-12+
InChIKeyPRPOPRHEULOJAR-LROOCATNSA-N
MW459.48 g/mol
LogP2.64
Rot. Bonds4

About (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

(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 (PubChem CID 139357775) has the molecular formula C21H24F3N9 and a molecular weight of 459.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139357775
Molecular FormulaC21H24F3N9
Molecular Weight459.48 g/mol
Exact Mass459.21
IUPAC Name(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
SMILES[H]/N=C(C)/C(=C(/C)N)C1CN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)CC(C)N1
InChIInChI=1S/C21H24F3N9/c1-11-8-32(9-14(30-11)19(12(2)25)13(3)26)17-4-5-27-20(31-17)15-6-29-18-7-28-16(10-33(15)18)21(22,23)24/h4-7,10-11,14,25,30H,8-9,26H2,1-3H3/b19-13+,25-12+
InChIKeyPRPOPRHEULOJAR-LROOCATNSA-N
XLogP2.64
TPSA121.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(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
3-[4-[(3R,5R)-3-methyl-5-(3-methylimidazol-4-yl)piperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
CID 153418447
3-[4-[3-(5-chloro-1H-pyrazol-4-yl)-5-methylpiperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
CID 139343602
1-[4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 139357653
1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-4-ol
CID 139358662
3-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
CID 139358816
N-[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide
CID 139358525
(Z)-2-[(8aS)-2-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-4-yl]-3-iminoprop-1-en-1-amine
CID 139357773
6-(trifluoromethyl)-3-[4-[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyrrolidin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyrazine
CID 139358679
(2R,6R)-2-methyl-6-(1H-pyrazol-4-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]morpholine
CID 152617043
3-[4-[3-(methylsulfanylmethyl)pyrrolidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
CID 139343812
2-[4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperazin-1-yl]ethanol
CID 139358652

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [H]/N=C(C)/C(=C(/C)N)C1CN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)CC(C)N1.
What is the InChIKey of (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?
The InChIKey is PRPOPRHEULOJAR-LROOCATNSA-N. The full InChI is InChI=1S/C21H24F3N9/c1-11-8-32(9-14(30-11)19(12(2)25)13(3)26)17-4-5-27-20(31-17)15-6-29-18-7-28-16(10-33(15)18)21(22,23)24/h4-7,10-11,14,25,30H,8-9,26H2,1-3H3/b19-13+,25-12+.
What are the key properties of (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?
(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 has a molecular weight of 459.48 g/mol, XLogP of 2.64, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139357775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).