4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carbothioamide

C28H34F3N7O3S — CID 10189022

IUPAC4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carbothioamide
SMILESCOc1cc2c(N3CCN(C(=S)NCc4ccc(C(F)(F)F)nc4)CC3)ncnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C28H34F3N7O3S/c1-39-23-15-21-22(16-24(23)41-12-2-5-36-10-13-40-14-11-36)34-19-35-26(21)37-6-8-38(9-7-37)27(42)33-18-20-3-4-25(32-17-20)28(29,30)31/h3-4,15-17,19H,2,5-14,18H2,1H3,(H,33,42)
InChIKeyOIXITZJTKPFAKB-UHFFFAOYSA-N
MW605.69 g/mol
LogP3.35
Rot. Bonds9

About 4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carbothioamide

4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carbothioamide (PubChem CID 10189022) has the molecular formula C28H34F3N7O3S and a molecular weight of 605.69 g/mol. Its IUPAC name is 4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carbothioamide
PubChem CID10189022
Molecular FormulaC28H34F3N7O3S
Molecular Weight605.69 g/mol
Exact Mass605.24
IUPAC Name4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carbothioamide
SMILESCOc1cc2c(N3CCN(C(=S)NCc4ccc(C(F)(F)F)nc4)CC3)ncnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C28H34F3N7O3S/c1-39-23-15-21-22(16-24(23)41-12-2-5-36-10-13-40-14-11-36)34-19-35-26(21)37-6-8-38(9-7-37)27(42)33-18-20-3-4-25(32-17-20)28(29,30)31/h3-4,15-17,19H,2,5-14,18H2,1H3,(H,33,42)
InChIKeyOIXITZJTKPFAKB-UHFFFAOYSA-N
XLogP3.35
TPSA88.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.69
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Gefitinib
CID 123631
Tandutinib
CID 3038522
1-Piperazinecarbothioamide, 4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-N-phenyl-
CID 3061449
Src Kinase Inhibitor I
CID 1474853
1,4-Bis(4-amino-6,7-dimethoxy-2-quinazolinyl)piperazine
CID 616293
4-[4-(5-Benzylpyrimidin-2-yl)piperazin-1-yl]-6,7-bis(2-methoxyethoxy)quinazoline
CID 117620118
PQ-10
CID 11955614
2-(1H-imidazol-1-yl)-9-methoxy-8-(2-methoxyethoxy)benzo[c][2,7]naphthyridin-4-amine
CID 44176356
N-[5-({6-methoxy-7-[3-(morpholin-4-yl)propoxy]quinazolin-4-yl}amino)pyrimidin-2-yl]benzamide
CID 23646072
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinazolin-4-amine
CID 4913175
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[2-(morpholin-4-yl)ethoxy]quinazolin-4-amine
CID 5329019
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[3-(morpholin-4-yl)propoxy]quinazolin-4-amine
CID 5329020

Frequently Asked Questions

What is the IUPAC name of 4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carbothioamide?
The IUPAC name of 4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carbothioamide (CID 10189022) is 4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carbothioamide?
The canonical SMILES for 4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carbothioamide is COc1cc2c(N3CCN(C(=S)NCc4ccc(C(F)(F)F)nc4)CC3)ncnc2cc1OCCCN1CCOCC1.
What is the InChIKey of 4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carbothioamide?
The InChIKey is OIXITZJTKPFAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N7O3S/c1-39-23-15-21-22(16-24(23)41-12-2-5-36-10-13-40-14-11-36)34-19-35-26(21)37-6-8-38(9-7-37)27(42)33-18-20-3-4-25(32-17-20)28(29,30)31/h3-4,15-17,19H,2,5-14,18H2,1H3,(H,33,42).
What are the key properties of 4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carbothioamide?
4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carbothioamide has a molecular weight of 605.69 g/mol, XLogP of 3.35, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 10189022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).