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;ethane

C27H31ClF3N7 — CID 143177697

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;ethane
SMILESC=C/C=C\C(=C/CCl)N(C)c1nc(N2CCN(c3nccc(C(F)(F)F)n3)CC2)nc2ccccc12.CC
InChIInChI=1S/C25H25ClF3N7.C2H6/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;1-2/h3-11,13H,1,12,14-17H2,2H3;1-2H3/b7-4-,18-10+;
InChIKeyDCCBATPZPSFGLK-RPOYXGNFSA-N
MW546.04 g/mol
LogP6.09
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;ethane

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;ethane (PubChem CID 143177697) has the molecular formula C27H31ClF3N7 and a molecular weight of 546.04 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;ethane.

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;ethane
PubChem CID143177697
Molecular FormulaC27H31ClF3N7
Molecular Weight546.04 g/mol
Exact Mass545.23
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;ethane
SMILESC=C/C=C\C(=C/CCl)N(C)c1nc(N2CCN(c3nccc(C(F)(F)F)n3)CC2)nc2ccccc12.CC
InChIInChI=1S/C25H25ClF3N7.C2H6/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;1-2/h3-11,13H,1,12,14-17H2,2H3;1-2H3/b7-4-,18-10+;
InChIKeyDCCBATPZPSFGLK-RPOYXGNFSA-N
XLogP6.09
TPSA61.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.04
LogP ≤ 56.09
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;ethane?
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;ethane (CID 143177697) 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;ethane.
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;ethane?
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;ethane is C=C/C=C\C(=C/CCl)N(C)c1nc(N2CCN(c3nccc(C(F)(F)F)n3)CC2)nc2ccccc12.CC.
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;ethane?
The InChIKey is DCCBATPZPSFGLK-RPOYXGNFSA-N. The full InChI is InChI=1S/C25H25ClF3N7.C2H6/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;1-2/h3-11,13H,1,12,14-17H2,2H3;1-2H3/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;ethane?
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;ethane has a molecular weight of 546.04 g/mol, XLogP of 6.09, 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;ethane is sourced from PubChem (CID 143177697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).