tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate

C24H26ClF3N6O2 — CID 146624846

IUPACtert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate
SMILESCc1cc(N)nc(-c2cc3ncnc(N4CCN(C(=O)OC(C)(C)C)CC4)c3cc2Cl)c1C(F)(F)F
InChIInChI=1S/C24H26ClF3N6O2/c1-13-9-18(29)32-20(19(13)24(26,27)28)14-11-17-15(10-16(14)25)21(31-12-30-17)33-5-7-34(8-6-33)22(35)36-23(2,3)4/h9-12H,5-8H2,1-4H3,(H2,29,32)
InChIKeyTXZWUJKZRDIVRF-UHFFFAOYSA-N
MW522.96 g/mol
LogP5.31
Rot. Bonds2

About tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 146624846) has the molecular formula C24H26ClF3N6O2 and a molecular weight of 522.96 g/mol. Its IUPAC name is tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate
PubChem CID146624846
Molecular FormulaC24H26ClF3N6O2
Molecular Weight522.96 g/mol
Exact Mass522.18
IUPAC Nametert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate
SMILESCc1cc(N)nc(-c2cc3ncnc(N4CCN(C(=O)OC(C)(C)C)CC4)c3cc2Cl)c1C(F)(F)F
InChIInChI=1S/C24H26ClF3N6O2/c1-13-9-18(29)32-20(19(13)24(26,27)28)14-11-17-15(10-16(14)25)21(31-12-30-17)33-5-7-34(8-6-33)22(35)36-23(2,3)4/h9-12H,5-8H2,1-4H3,(H2,29,32)
InChIKeyTXZWUJKZRDIVRF-UHFFFAOYSA-N
XLogP5.31
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.96
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate (CID 146624846) is tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate is Cc1cc(N)nc(-c2cc3ncnc(N4CCN(C(=O)OC(C)(C)C)CC4)c3cc2Cl)c1C(F)(F)F.
What is the InChIKey of tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate?
The InChIKey is TXZWUJKZRDIVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF3N6O2/c1-13-9-18(29)32-20(19(13)24(26,27)28)14-11-17-15(10-16(14)25)21(31-12-30-17)33-5-7-34(8-6-33)22(35)36-23(2,3)4/h9-12H,5-8H2,1-4H3,(H2,29,32).
What are the key properties of tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 522.96 g/mol, XLogP of 5.31, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 146624846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).