tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]quinazolin-4-yl]piperazine-1-carboxylate

C32H42ClF3N8O4 — CID 146625051

IUPACtert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]quinazolin-4-yl]piperazine-1-carboxylate
SMILESCN(C)CCN(C(=O)OC(C)(C)C)c1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(-c3nc(N)ccc3C(F)(F)F)cc2n1
InChIInChI=1S/C32H42ClF3N8O4/c1-30(2,3)47-28(45)43-14-12-42(13-15-43)26-20-17-22(33)19(25-21(32(34,35)36)9-10-24(37)39-25)18-23(20)38-27(40-26)44(16-11-41(7)8)29(46)48-31(4,5)6/h9-10,17-18H,11-16H2,1-8H3,(H2,37,39)
InChIKeyJIEMXFOZXJCPOY-UHFFFAOYSA-N
MW695.19 g/mol
LogP6.31
Rot. Bonds6

About tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]quinazolin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]quinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 146625051) has the molecular formula C32H42ClF3N8O4 and a molecular weight of 695.19 g/mol. Its IUPAC name is tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]quinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]quinazolin-4-yl]piperazine-1-carboxylate
PubChem CID146625051
Molecular FormulaC32H42ClF3N8O4
Molecular Weight695.19 g/mol
Exact Mass694.30
IUPAC Nametert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]quinazolin-4-yl]piperazine-1-carboxylate
SMILESCN(C)CCN(C(=O)OC(C)(C)C)c1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(-c3nc(N)ccc3C(F)(F)F)cc2n1
InChIInChI=1S/C32H42ClF3N8O4/c1-30(2,3)47-28(45)43-14-12-42(13-15-43)26-20-17-22(33)19(25-21(32(34,35)36)9-10-24(37)39-25)18-23(20)38-27(40-26)44(16-11-41(7)8)29(46)48-31(4,5)6/h9-10,17-18H,11-16H2,1-8H3,(H2,37,39)
InChIKeyJIEMXFOZXJCPOY-UHFFFAOYSA-N
XLogP6.31
TPSA130.25 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.19
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]quinazolin-4-yl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]quinazolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]quinazolin-4-yl]piperazine-1-carboxylate (CID 146625051) is tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]quinazolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]quinazolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]quinazolin-4-yl]piperazine-1-carboxylate is CN(C)CCN(C(=O)OC(C)(C)C)c1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)c(-c3nc(N)ccc3C(F)(F)F)cc2n1.
What is the InChIKey of tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]quinazolin-4-yl]piperazine-1-carboxylate?
The InChIKey is JIEMXFOZXJCPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42ClF3N8O4/c1-30(2,3)47-28(45)43-14-12-42(13-15-43)26-20-17-22(33)19(25-21(32(34,35)36)9-10-24(37)39-25)18-23(20)38-27(40-26)44(16-11-41(7)8)29(46)48-31(4,5)6/h9-10,17-18H,11-16H2,1-8H3,(H2,37,39).
What are the key properties of tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]quinazolin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]quinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 695.19 g/mol, XLogP of 6.31, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-[6-amino-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]quinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 146625051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).