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

C24H26ClF3N6O2 — CID 146652728

IUPACtert-butyl (3S)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncnc2cc(-c3nc(N)ccc3C(F)(F)F)c(Cl)cc12
InChIInChI=1S/C24H26ClF3N6O2/c1-13-11-33(22(35)36-23(2,3)4)7-8-34(13)21-15-9-17(25)14(10-18(15)30-12-31-21)20-16(24(26,27)28)5-6-19(29)32-20/h5-6,9-10,12-13H,7-8,11H2,1-4H3,(H2,29,32)/t13-/m0/s1
InChIKeyAGICVKPZYBPCHB-ZDUSSCGKSA-N
MW522.96 g/mol
LogP5.39
Rot. Bonds2

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

tert-butyl (3S)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 146652728) has the molecular formula C24H26ClF3N6O2 and a molecular weight of 522.96 g/mol. Its IUPAC name is tert-butyl (3S)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate
PubChem CID146652728
Molecular FormulaC24H26ClF3N6O2
Molecular Weight522.96 g/mol
Exact Mass522.18
IUPAC Nametert-butyl (3S)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncnc2cc(-c3nc(N)ccc3C(F)(F)F)c(Cl)cc12
InChIInChI=1S/C24H26ClF3N6O2/c1-13-11-33(22(35)36-23(2,3)4)7-8-34(13)21-15-9-17(25)14(10-18(15)30-12-31-21)20-16(24(26,27)28)5-6-19(29)32-20/h5-6,9-10,12-13H,7-8,11H2,1-4H3,(H2,29,32)/t13-/m0/s1
InChIKeyAGICVKPZYBPCHB-ZDUSSCGKSA-N
XLogP5.39
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 ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate (CID 146652728) is tert-butyl (3S)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncnc2cc(-c3nc(N)ccc3C(F)(F)F)c(Cl)cc12.
What is the InChIKey of tert-butyl (3S)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is AGICVKPZYBPCHB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H26ClF3N6O2/c1-13-11-33(22(35)36-23(2,3)4)7-8-34(13)21-15-9-17(25)14(10-18(15)30-12-31-21)20-16(24(26,27)28)5-6-19(29)32-20/h5-6,9-10,12-13H,7-8,11H2,1-4H3,(H2,29,32)/t13-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 522.96 g/mol, XLogP of 5.39, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 146652728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).