tert-butyl (3S,5S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-3,5-dimethylpiperazine-1-carboxylate

C26H30ClF3N6O2 — CID 146652150

IUPACtert-butyl (3S,5S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-3,5-dimethylpiperazine-1-carboxylate
SMILESCc1cc(N)nc(-c2cc3ncnc(N4[C@@H](C)CN(C(=O)OC(C)(C)C)C[C@@H]4C)c3cc2Cl)c1C(F)(F)F
InChIInChI=1S/C26H30ClF3N6O2/c1-13-7-20(31)34-22(21(13)26(28,29)30)16-9-19-17(8-18(16)27)23(33-12-32-19)36-14(2)10-35(11-15(36)3)24(37)38-25(4,5)6/h7-9,12,14-15H,10-11H2,1-6H3,(H2,31,34)/t14-,15-/m0/s1
InChIKeyLABXFQUZRZVFCP-GJZGRUSLSA-N
MW551.01 g/mol
LogP6.09
Rot. Bonds2

About tert-butyl (3S,5S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-3,5-dimethylpiperazine-1-carboxylate

tert-butyl (3S,5S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-3,5-dimethylpiperazine-1-carboxylate (PubChem CID 146652150) has the molecular formula C26H30ClF3N6O2 and a molecular weight of 551.01 g/mol. Its IUPAC name is tert-butyl (3S,5S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-3,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,5S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-3,5-dimethylpiperazine-1-carboxylate
PubChem CID146652150
Molecular FormulaC26H30ClF3N6O2
Molecular Weight551.01 g/mol
Exact Mass550.21
IUPAC Nametert-butyl (3S,5S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-3,5-dimethylpiperazine-1-carboxylate
SMILESCc1cc(N)nc(-c2cc3ncnc(N4[C@@H](C)CN(C(=O)OC(C)(C)C)C[C@@H]4C)c3cc2Cl)c1C(F)(F)F
InChIInChI=1S/C26H30ClF3N6O2/c1-13-7-20(31)34-22(21(13)26(28,29)30)16-9-19-17(8-18(16)27)23(33-12-32-19)36-14(2)10-35(11-15(36)3)24(37)38-25(4,5)6/h7-9,12,14-15H,10-11H2,1-6H3,(H2,31,34)/t14-,15-/m0/s1
InChIKeyLABXFQUZRZVFCP-GJZGRUSLSA-N
XLogP6.09
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.01
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-3,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S,5S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-3,5-dimethylpiperazine-1-carboxylate (CID 146652150) is tert-butyl (3S,5S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-3,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,5S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-3,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,5S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-3,5-dimethylpiperazine-1-carboxylate is Cc1cc(N)nc(-c2cc3ncnc(N4[C@@H](C)CN(C(=O)OC(C)(C)C)C[C@@H]4C)c3cc2Cl)c1C(F)(F)F.
What is the InChIKey of tert-butyl (3S,5S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-3,5-dimethylpiperazine-1-carboxylate?
The InChIKey is LABXFQUZRZVFCP-GJZGRUSLSA-N. The full InChI is InChI=1S/C26H30ClF3N6O2/c1-13-7-20(31)34-22(21(13)26(28,29)30)16-9-19-17(8-18(16)27)23(33-12-32-19)36-14(2)10-35(11-15(36)3)24(37)38-25(4,5)6/h7-9,12,14-15H,10-11H2,1-6H3,(H2,31,34)/t14-,15-/m0/s1.
What are the key properties of tert-butyl (3S,5S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-3,5-dimethylpiperazine-1-carboxylate?
tert-butyl (3S,5S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-3,5-dimethylpiperazine-1-carboxylate has a molecular weight of 551.01 g/mol, XLogP of 6.09, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloroquinazolin-4-yl]-3,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 146652150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).