2,2-bis[2-chloro-4-(trifluoromethyl)phenoxy]-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinazolin-6-yl]-N-(4-methyl-2-piperazin-1-ylquinazolin-6-yl)acetamide

C43H39Cl2F6N9O3 — CID 87952972

IUPAC2,2-bis[2-chloro-4-(trifluoromethyl)phenoxy]-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinazolin-6-yl]-N-(4-methyl-2-piperazin-1-ylquinazolin-6-yl)acetamide
SMILESCc1nc(N2CCNCC2)nc2ccc(N(C(=O)C(Oc3ccc(C(F)(F)F)cc3Cl)Oc3ccc(C(F)(F)F)cc3Cl)c3ccc4nc(N5CCN(C)CC5)nc(C)c4c3)cc12
InChIInChI=1S/C43H39Cl2F6N9O3/c1-24-30-22-28(6-8-34(30)55-40(53-24)58-14-12-52-13-15-58)60(29-7-9-35-31(23-29)25(2)54-41(56-35)59-18-16-57(3)17-19-59)38(61)39(62-36-10-4-26(20-32(36)44)42(46,47)48)63-37-11-5-27(21-33(37)45)43(49,50)51/h4-11,20-23,39,52H,12-19H2,1-3H3
InChIKeyYZOARTGYYSARKG-UHFFFAOYSA-N
MW914.74 g/mol
LogP8.84
Rot. Bonds9

About 2,2-bis[2-chloro-4-(trifluoromethyl)phenoxy]-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinazolin-6-yl]-N-(4-methyl-2-piperazin-1-ylquinazolin-6-yl)acetamide

2,2-bis[2-chloro-4-(trifluoromethyl)phenoxy]-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinazolin-6-yl]-N-(4-methyl-2-piperazin-1-ylquinazolin-6-yl)acetamide (PubChem CID 87952972) has the molecular formula C43H39Cl2F6N9O3 and a molecular weight of 914.74 g/mol. Its IUPAC name is 2,2-bis[2-chloro-4-(trifluoromethyl)phenoxy]-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinazolin-6-yl]-N-(4-methyl-2-piperazin-1-ylquinazolin-6-yl)acetamide.

Molecular Properties

Compound Name2,2-bis[2-chloro-4-(trifluoromethyl)phenoxy]-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinazolin-6-yl]-N-(4-methyl-2-piperazin-1-ylquinazolin-6-yl)acetamide
PubChem CID87952972
Molecular FormulaC43H39Cl2F6N9O3
Molecular Weight914.74 g/mol
Exact Mass913.25
IUPAC Name2,2-bis[2-chloro-4-(trifluoromethyl)phenoxy]-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinazolin-6-yl]-N-(4-methyl-2-piperazin-1-ylquinazolin-6-yl)acetamide
SMILESCc1nc(N2CCNCC2)nc2ccc(N(C(=O)C(Oc3ccc(C(F)(F)F)cc3Cl)Oc3ccc(C(F)(F)F)cc3Cl)c3ccc4nc(N5CCN(C)CC5)nc(C)c4c3)cc12
InChIInChI=1S/C43H39Cl2F6N9O3/c1-24-30-22-28(6-8-34(30)55-40(53-24)58-14-12-52-13-15-58)60(29-7-9-35-31(23-29)25(2)54-41(56-35)59-18-16-57(3)17-19-59)38(61)39(62-36-10-4-26(20-32(36)44)42(46,47)48)63-37-11-5-27(21-33(37)45)43(49,50)51/h4-11,20-23,39,52H,12-19H2,1-3H3
InChIKeyYZOARTGYYSARKG-UHFFFAOYSA-N
XLogP8.84
TPSA112.08 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500914.74
LogP ≤ 58.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis[2-chloro-4-(trifluoromethyl)phenoxy]-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinazolin-6-yl]-N-(4-methyl-2-piperazin-1-ylquinazolin-6-yl)acetamide?
The IUPAC name of 2,2-bis[2-chloro-4-(trifluoromethyl)phenoxy]-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinazolin-6-yl]-N-(4-methyl-2-piperazin-1-ylquinazolin-6-yl)acetamide (CID 87952972) is 2,2-bis[2-chloro-4-(trifluoromethyl)phenoxy]-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinazolin-6-yl]-N-(4-methyl-2-piperazin-1-ylquinazolin-6-yl)acetamide.
What is the SMILES notation for 2,2-bis[2-chloro-4-(trifluoromethyl)phenoxy]-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinazolin-6-yl]-N-(4-methyl-2-piperazin-1-ylquinazolin-6-yl)acetamide?
The canonical SMILES for 2,2-bis[2-chloro-4-(trifluoromethyl)phenoxy]-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinazolin-6-yl]-N-(4-methyl-2-piperazin-1-ylquinazolin-6-yl)acetamide is Cc1nc(N2CCNCC2)nc2ccc(N(C(=O)C(Oc3ccc(C(F)(F)F)cc3Cl)Oc3ccc(C(F)(F)F)cc3Cl)c3ccc4nc(N5CCN(C)CC5)nc(C)c4c3)cc12.
What is the InChIKey of 2,2-bis[2-chloro-4-(trifluoromethyl)phenoxy]-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinazolin-6-yl]-N-(4-methyl-2-piperazin-1-ylquinazolin-6-yl)acetamide?
The InChIKey is YZOARTGYYSARKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H39Cl2F6N9O3/c1-24-30-22-28(6-8-34(30)55-40(53-24)58-14-12-52-13-15-58)60(29-7-9-35-31(23-29)25(2)54-41(56-35)59-18-16-57(3)17-19-59)38(61)39(62-36-10-4-26(20-32(36)44)42(46,47)48)63-37-11-5-27(21-33(37)45)43(49,50)51/h4-11,20-23,39,52H,12-19H2,1-3H3.
What are the key properties of 2,2-bis[2-chloro-4-(trifluoromethyl)phenoxy]-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinazolin-6-yl]-N-(4-methyl-2-piperazin-1-ylquinazolin-6-yl)acetamide?
2,2-bis[2-chloro-4-(trifluoromethyl)phenoxy]-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinazolin-6-yl]-N-(4-methyl-2-piperazin-1-ylquinazolin-6-yl)acetamide has a molecular weight of 914.74 g/mol, XLogP of 8.84, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[2-chloro-4-(trifluoromethyl)phenoxy]-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinazolin-6-yl]-N-(4-methyl-2-piperazin-1-ylquinazolin-6-yl)acetamide is sourced from PubChem (CID 87952972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).