tert-butyl (3S)-3-[[6-[4-[[4-(difluoromethoxy)phenyl]sulfonylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-8-ethylquinazolin-2-yl]amino]piperidine-1-carboxylate

C33H36F2N8O5S — CID 166706155

IUPACtert-butyl (3S)-3-[[6-[4-[[4-(difluoromethoxy)phenyl]sulfonylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-8-ethylquinazolin-2-yl]amino]piperidine-1-carboxylate
SMILESCCc1cc(-c2ccc3c(NS(=O)(=O)c4ccc(OC(F)F)cc4)ncnn23)cc2cnc(N[C@H]3CCCN(C(=O)OC(C)(C)C)C3)nc12
InChIInChI=1S/C33H36F2N8O5S/c1-5-20-15-21(16-22-17-36-31(40-28(20)22)39-23-7-6-14-42(18-23)32(44)48-33(2,3)4)26-12-13-27-29(37-19-38-43(26)27)41-49(45,46)25-10-8-24(9-11-25)47-30(34)35/h8-13,15-17,19,23,30H,5-7,14,18H2,1-4H3,(H,36,39,40)(H,37,38,41)/t23-/m0/s1
InChIKeyGOOPIXLLLZXDPE-QHCPKHFHSA-N
MW694.77 g/mol
LogP6.12
Rot. Bonds9

About tert-butyl (3S)-3-[[6-[4-[[4-(difluoromethoxy)phenyl]sulfonylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-8-ethylquinazolin-2-yl]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[6-[4-[[4-(difluoromethoxy)phenyl]sulfonylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-8-ethylquinazolin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 166706155) has the molecular formula C33H36F2N8O5S and a molecular weight of 694.77 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[6-[4-[[4-(difluoromethoxy)phenyl]sulfonylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-8-ethylquinazolin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[6-[4-[[4-(difluoromethoxy)phenyl]sulfonylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-8-ethylquinazolin-2-yl]amino]piperidine-1-carboxylate
PubChem CID166706155
Molecular FormulaC33H36F2N8O5S
Molecular Weight694.77 g/mol
Exact Mass694.25
IUPAC Nametert-butyl (3S)-3-[[6-[4-[[4-(difluoromethoxy)phenyl]sulfonylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-8-ethylquinazolin-2-yl]amino]piperidine-1-carboxylate
SMILESCCc1cc(-c2ccc3c(NS(=O)(=O)c4ccc(OC(F)F)cc4)ncnn23)cc2cnc(N[C@H]3CCCN(C(=O)OC(C)(C)C)C3)nc12
InChIInChI=1S/C33H36F2N8O5S/c1-5-20-15-21(16-22-17-36-31(40-28(20)22)39-23-7-6-14-42(18-23)32(44)48-33(2,3)4)26-12-13-27-29(37-19-38-43(26)27)41-49(45,46)25-10-8-24(9-11-25)47-30(34)35/h8-13,15-17,19,23,30H,5-7,14,18H2,1-4H3,(H,36,39,40)(H,37,38,41)/t23-/m0/s1
InChIKeyGOOPIXLLLZXDPE-QHCPKHFHSA-N
XLogP6.12
TPSA152.94 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500694.77
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl (3S)-3-[[6-[4-[[4-(difluoromethoxy)phenyl]sulfonylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-8-ethylquinazolin-2-yl]amino]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3S)-3-[[[6-[4-[(2-chlorophenyl)sulfonylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-8-ethylquinazolin-2-yl]amino]methyl]piperidine-1-carboxylate
CID 156822785
8-ethyl-N-piperidin-3-yl-6-[4-(pyrrolidin-1-ylsulfanylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]quinazolin-2-amine
CID 156822778
tert-butyl (3R)-3-[[(6-bromo-8-ethylquinazolin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 156822694
tert-butyl (3S)-3-[[(6-bromo-8-ethylquinazolin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 156822716
tert-butyl 3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidine-1-carboxylate
CID 175082543
tert-butyl (3S)-3-[[5-iodo-4-[6-isocyano-1-(2-trimethylsilylethoxymethyl)indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 167376030
tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(1-hydroxyethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 145444288
tert-butyl (3S)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 167376040
tert-butyl (3R)-3-[(3,5-dimethyl-2-pyridinyl)amino]piperidine-1-carboxylate
CID 140933973
tert-butyl (3S)-3-[(4-nitrophenyl)sulfonylamino]piperidine-1-carboxylate
CID 124908108
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-2-(propan-2-ylamino)pyrimidine-5-carboxylic acid
CID 175562061
tert-butyl 3-[(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 156505213

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[6-[4-[[4-(difluoromethoxy)phenyl]sulfonylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-8-ethylquinazolin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[6-[4-[[4-(difluoromethoxy)phenyl]sulfonylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-8-ethylquinazolin-2-yl]amino]piperidine-1-carboxylate (CID 166706155) is tert-butyl (3S)-3-[[6-[4-[[4-(difluoromethoxy)phenyl]sulfonylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-8-ethylquinazolin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[6-[4-[[4-(difluoromethoxy)phenyl]sulfonylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-8-ethylquinazolin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[6-[4-[[4-(difluoromethoxy)phenyl]sulfonylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-8-ethylquinazolin-2-yl]amino]piperidine-1-carboxylate is CCc1cc(-c2ccc3c(NS(=O)(=O)c4ccc(OC(F)F)cc4)ncnn23)cc2cnc(N[C@H]3CCCN(C(=O)OC(C)(C)C)C3)nc12.
What is the InChIKey of tert-butyl (3S)-3-[[6-[4-[[4-(difluoromethoxy)phenyl]sulfonylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-8-ethylquinazolin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is GOOPIXLLLZXDPE-QHCPKHFHSA-N. The full InChI is InChI=1S/C33H36F2N8O5S/c1-5-20-15-21(16-22-17-36-31(40-28(20)22)39-23-7-6-14-42(18-23)32(44)48-33(2,3)4)26-12-13-27-29(37-19-38-43(26)27)41-49(45,46)25-10-8-24(9-11-25)47-30(34)35/h8-13,15-17,19,23,30H,5-7,14,18H2,1-4H3,(H,36,39,40)(H,37,38,41)/t23-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[6-[4-[[4-(difluoromethoxy)phenyl]sulfonylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-8-ethylquinazolin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[6-[4-[[4-(difluoromethoxy)phenyl]sulfonylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-8-ethylquinazolin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 694.77 g/mol, XLogP of 6.12, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[6-[4-[[4-(difluoromethoxy)phenyl]sulfonylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-8-ethylquinazolin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 166706155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).