N-[(2E,4Z)-1-chlorohepta-2,4,6-trien-3-yl]-N-methyl-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]quinazolin-4-amine

C25H25ClF3N7 — CID 143177698

IUPACN-[(2E,4Z)-1-chlorohepta-2,4,6-trien-3-yl]-N-methyl-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]quinazolin-4-amine
SMILESC=C/C=C\C(=C/CCl)N(C)c1nc(N2CCN(c3nccc(C(F)(F)F)n3)CC2)nc2ccccc12
InChIInChI=1S/C25H25ClF3N7/c1-3-4-7-18(10-12-26)34(2)22-19-8-5-6-9-20(19)31-24(33-22)36-16-14-35(15-17-36)23-30-13-11-21(32-23)25(27,28)29/h3-11,13H,1,12,14-17H2,2H3/b7-4-,18-10+
InChIKeyVEZXYVJBDZZAEM-WTWSDYARSA-N
MW515.97 g/mol
LogP5.07
Rot. Bonds7

About N-[(2E,4Z)-1-chlorohepta-2,4,6-trien-3-yl]-N-methyl-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]quinazolin-4-amine

N-[(2E,4Z)-1-chlorohepta-2,4,6-trien-3-yl]-N-methyl-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]quinazolin-4-amine (PubChem CID 143177698) has the molecular formula C25H25ClF3N7 and a molecular weight of 515.97 g/mol. Its IUPAC name is N-[(2E,4Z)-1-chlorohepta-2,4,6-trien-3-yl]-N-methyl-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[(2E,4Z)-1-chlorohepta-2,4,6-trien-3-yl]-N-methyl-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]quinazolin-4-amine
PubChem CID143177698
Molecular FormulaC25H25ClF3N7
Molecular Weight515.97 g/mol
Exact Mass515.18
IUPAC NameN-[(2E,4Z)-1-chlorohepta-2,4,6-trien-3-yl]-N-methyl-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]quinazolin-4-amine
SMILESC=C/C=C\C(=C/CCl)N(C)c1nc(N2CCN(c3nccc(C(F)(F)F)n3)CC2)nc2ccccc12
InChIInChI=1S/C25H25ClF3N7/c1-3-4-7-18(10-12-26)34(2)22-19-8-5-6-9-20(19)31-24(33-22)36-16-14-35(15-17-36)23-30-13-11-21(32-23)25(27,28)29/h3-11,13H,1,12,14-17H2,2H3/b7-4-,18-10+
InChIKeyVEZXYVJBDZZAEM-WTWSDYARSA-N
XLogP5.07
TPSA61.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.97
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2E,4Z)-1-chlorohepta-2,4,6-trien-3-yl]-N-methyl-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]quinazolin-4-amine?
The IUPAC name of N-[(2E,4Z)-1-chlorohepta-2,4,6-trien-3-yl]-N-methyl-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]quinazolin-4-amine (CID 143177698) is N-[(2E,4Z)-1-chlorohepta-2,4,6-trien-3-yl]-N-methyl-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]quinazolin-4-amine.
What is the SMILES notation for N-[(2E,4Z)-1-chlorohepta-2,4,6-trien-3-yl]-N-methyl-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]quinazolin-4-amine?
The canonical SMILES for N-[(2E,4Z)-1-chlorohepta-2,4,6-trien-3-yl]-N-methyl-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]quinazolin-4-amine is C=C/C=C\C(=C/CCl)N(C)c1nc(N2CCN(c3nccc(C(F)(F)F)n3)CC2)nc2ccccc12.
What is the InChIKey of N-[(2E,4Z)-1-chlorohepta-2,4,6-trien-3-yl]-N-methyl-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]quinazolin-4-amine?
The InChIKey is VEZXYVJBDZZAEM-WTWSDYARSA-N. The full InChI is InChI=1S/C25H25ClF3N7/c1-3-4-7-18(10-12-26)34(2)22-19-8-5-6-9-20(19)31-24(33-22)36-16-14-35(15-17-36)23-30-13-11-21(32-23)25(27,28)29/h3-11,13H,1,12,14-17H2,2H3/b7-4-,18-10+.
What are the key properties of N-[(2E,4Z)-1-chlorohepta-2,4,6-trien-3-yl]-N-methyl-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]quinazolin-4-amine?
N-[(2E,4Z)-1-chlorohepta-2,4,6-trien-3-yl]-N-methyl-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]quinazolin-4-amine has a molecular weight of 515.97 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4Z)-1-chlorohepta-2,4,6-trien-3-yl]-N-methyl-2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]quinazolin-4-amine is sourced from PubChem (CID 143177698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).