(Z)-2-[5-dimethylphosphanyl-1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]-3-iminoprop-1-en-1-amine

C22H28F3N8P — CID 139358896

IUPAC(Z)-2-[5-dimethylphosphanyl-1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]-3-iminoprop-1-en-1-amine
SMILES[H]/N=C/C(=C\N)C1CC(P(C)C)CN(c2ccnc(/C(=C/N=C)N3C=C(C(F)(F)F)N=CC3)n2)C1
InChIInChI=1S/C22H28F3N8P/c1-28-11-18(32-7-6-29-19(14-32)22(23,24)25)21-30-5-4-20(31-21)33-12-15(16(9-26)10-27)8-17(13-33)34(2)3/h4-6,9-11,14-15,17,26H,1,7-8,12-13,27H2,2-3H3/b16-10+,18-11-,26-9+
InChIKeyCDTLTBHUTMGXBY-LJQZHUKLSA-N
MW492.49 g/mol
LogP3.69
Rot. Bonds7

About (Z)-2-[5-dimethylphosphanyl-1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]-3-iminoprop-1-en-1-amine

(Z)-2-[5-dimethylphosphanyl-1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]-3-iminoprop-1-en-1-amine (PubChem CID 139358896) has the molecular formula C22H28F3N8P and a molecular weight of 492.49 g/mol. Its IUPAC name is (Z)-2-[5-dimethylphosphanyl-1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]-3-iminoprop-1-en-1-amine.

Molecular Properties

Compound Name(Z)-2-[5-dimethylphosphanyl-1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]-3-iminoprop-1-en-1-amine
PubChem CID139358896
Molecular FormulaC22H28F3N8P
Molecular Weight492.49 g/mol
Exact Mass492.21
IUPAC Name(Z)-2-[5-dimethylphosphanyl-1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]-3-iminoprop-1-en-1-amine
SMILES[H]/N=C/C(=C\N)C1CC(P(C)C)CN(c2ccnc(/C(=C/N=C)N3C=C(C(F)(F)F)N=CC3)n2)C1
InChIInChI=1S/C22H28F3N8P/c1-28-11-18(32-7-6-29-19(14-32)22(23,24)25)21-30-5-4-20(31-21)33-12-15(16(9-26)10-27)8-17(13-33)34(2)3/h4-6,9-11,14-15,17,26H,1,7-8,12-13,27H2,2-3H3/b16-10+,18-11-,26-9+
InChIKeyCDTLTBHUTMGXBY-LJQZHUKLSA-N
XLogP3.69
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.49
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[5-dimethylphosphanyl-1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]-3-iminoprop-1-en-1-amine?
The IUPAC name of (Z)-2-[5-dimethylphosphanyl-1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]-3-iminoprop-1-en-1-amine (CID 139358896) is (Z)-2-[5-dimethylphosphanyl-1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]-3-iminoprop-1-en-1-amine.
What is the SMILES notation for (Z)-2-[5-dimethylphosphanyl-1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]-3-iminoprop-1-en-1-amine?
The canonical SMILES for (Z)-2-[5-dimethylphosphanyl-1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]-3-iminoprop-1-en-1-amine is [H]/N=C/C(=C\N)C1CC(P(C)C)CN(c2ccnc(/C(=C/N=C)N3C=C(C(F)(F)F)N=CC3)n2)C1.
What is the InChIKey of (Z)-2-[5-dimethylphosphanyl-1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]-3-iminoprop-1-en-1-amine?
The InChIKey is CDTLTBHUTMGXBY-LJQZHUKLSA-N. The full InChI is InChI=1S/C22H28F3N8P/c1-28-11-18(32-7-6-29-19(14-32)22(23,24)25)21-30-5-4-20(31-21)33-12-15(16(9-26)10-27)8-17(13-33)34(2)3/h4-6,9-11,14-15,17,26H,1,7-8,12-13,27H2,2-3H3/b16-10+,18-11-,26-9+.
What are the key properties of (Z)-2-[5-dimethylphosphanyl-1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]-3-iminoprop-1-en-1-amine?
(Z)-2-[5-dimethylphosphanyl-1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]-3-iminoprop-1-en-1-amine has a molecular weight of 492.49 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[5-dimethylphosphanyl-1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]-3-iminoprop-1-en-1-amine is sourced from PubChem (CID 139358896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).