(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

C21H22F3N9 — CID 139357773

IUPAC(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
SMILES[H]/N=C/C(=C\N)C1CN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C[C@@H]2CCCN12
InChIInChI=1S/C21H22F3N9/c22-21(23,24)17-12-33-15(8-29-19(33)9-28-17)20-27-4-3-18(30-20)31-10-14-2-1-5-32(14)16(11-31)13(6-25)7-26/h3-4,6-9,12,14,16,25H,1-2,5,10-11,26H2/b13-7+,25-6+/t14-,16?/m0/s1
InChIKeyMSFSHQANZSOFFH-QNGQCDDXSA-N
MW457.46 g/mol
LogP2.35
Rot. Bonds4

About (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

(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 (PubChem CID 139357773) has the molecular formula C21H22F3N9 and a molecular weight of 457.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139357773
Molecular FormulaC21H22F3N9
Molecular Weight457.46 g/mol
Exact Mass457.20
IUPAC Name(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
SMILES[H]/N=C/C(=C\N)C1CN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C[C@@H]2CCCN12
InChIInChI=1S/C21H22F3N9/c22-21(23,24)17-12-33-15(8-29-19(33)9-28-17)20-27-4-3-18(30-20)31-10-14-2-1-5-32(14)16(11-31)13(6-25)7-26/h3-4,6-9,12,14,16,25H,1-2,5,10-11,26H2/b13-7+,25-6+/t14-,16?/m0/s1
InChIKeyMSFSHQANZSOFFH-QNGQCDDXSA-N
XLogP2.35
TPSA112.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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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
1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-4-ol
CID 139358662
(9aS)-4-(1H-pyrazol-4-yl)-2-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 139359909
3-[4-(3-pyrimidin-2-ylpiperidin-1-yl)pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
CID 139357815
3-[4-[3-(oxolan-3-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
CID 139358037
2-[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]ethanamine
CID 139358057
3-[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
CID 139358816
3-[4-[3-(1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
CID 139358095
3-[4-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
CID 139358421
3-[4-[3-(3H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
CID 149470696
3-[4-[3-(2-chloro-1H-imidazol-5-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
CID 139358770
5-methyl-1H-pyrazole;1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-ol
CID 153331131

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [H]/N=C/C(=C\N)C1CN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C[C@@H]2CCCN12.
What is the InChIKey of (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?
The InChIKey is MSFSHQANZSOFFH-QNGQCDDXSA-N. The full InChI is InChI=1S/C21H22F3N9/c22-21(23,24)17-12-33-15(8-29-19(33)9-28-17)20-27-4-3-18(30-20)31-10-14-2-1-5-32(14)16(11-31)13(6-25)7-26/h3-4,6-9,12,14,16,25H,1-2,5,10-11,26H2/b13-7+,25-6+/t14-,16?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 457.46 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139357773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).