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

C33H37ClN8O4S — CID 156822785

IUPACtert-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
SMILESCCc1cc(-c2ccc3c(NS(=O)(=O)c4ccccc4Cl)ncnn23)cc2cnc(NC[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)nc12
InChIInChI=1S/C33H37ClN8O4S/c1-5-22-15-23(26-12-13-27-30(37-20-38-42(26)27)40-47(44,45)28-11-7-6-10-25(28)34)16-24-18-36-31(39-29(22)24)35-17-21-9-8-14-41(19-21)32(43)46-33(2,3)4/h6-7,10-13,15-16,18,20-21H,5,8-9,14,17,19H2,1-4H3,(H,35,36,39)(H,37,38,40)/t21-/m0/s1
InChIKeyZWDJWVSYJHJIFA-NRFANRHFSA-N
MW677.23 g/mol
LogP6.42
Rot. Bonds8

About 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

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 (PubChem CID 156822785) has the molecular formula C33H37ClN8O4S and a molecular weight of 677.23 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID156822785
Molecular FormulaC33H37ClN8O4S
Molecular Weight677.23 g/mol
Exact Mass676.23
IUPAC Nametert-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
SMILESCCc1cc(-c2ccc3c(NS(=O)(=O)c4ccccc4Cl)ncnn23)cc2cnc(NC[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)nc12
InChIInChI=1S/C33H37ClN8O4S/c1-5-22-15-23(26-12-13-27-30(37-20-38-42(26)27)40-47(44,45)28-11-7-6-10-25(28)34)16-24-18-36-31(39-29(22)24)35-17-21-9-8-14-41(19-21)32(43)46-33(2,3)4/h6-7,10-13,15-16,18,20-21H,5,8-9,14,17,19H2,1-4H3,(H,35,36,39)(H,37,38,40)/t21-/m0/s1
InChIKeyZWDJWVSYJHJIFA-NRFANRHFSA-N
XLogP6.42
TPSA143.71 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.23
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
tert-butyl (3S)-3-[[(6-bromo-8-ethylquinazolin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 156822716
tert-butyl (3R)-3-[[(6-bromo-8-ethylquinazolin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 156822694
2-chloro-N-[7-[8-ethyl-2-[[(3S)-piperidin-3-yl]amino]quinazolin-6-yl]-5-fluoropyrrolo[2,1-f][1,2,4]triazin-4-yl]benzenesulfonamide
CID 156822816
tert-butyl (3S)-3-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 86329315
tert-butyl 3-[[[2-chloro-5-[2-(2-chlorophenyl)ethynyl]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 76782563
tert-butyl (3S)-3-[[(2,6-dichlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate
CID 97172360
tert-butyl (3R)-3-[[(4-methylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 95732016
tert-butyl 3-[[(7-chloropyrido[3,4-b]pyrazin-5-yl)amino]methyl]piperidine-1-carboxylate
CID 89286179
tert-butyl 3-[[2-(benzylamino)-6-(2,6-dichlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate
CID 67416831
tert-butyl (3R)-3-[(quinoxalin-2-ylamino)methyl]piperidine-1-carboxylate
CID 95929019
tert-butyl (3S)-3-[[(3-ethoxyquinoxalin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 97177754

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cc(-c2ccc3c(NS(=O)(=O)c4ccccc4Cl)ncnn23)cc2cnc(NC[C@@H]3CCCN(C(=O)OC(C)(C)C)C3)nc12.
What is the InChIKey of 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?
The InChIKey is ZWDJWVSYJHJIFA-NRFANRHFSA-N. The full InChI is InChI=1S/C33H37ClN8O4S/c1-5-22-15-23(26-12-13-27-30(37-20-38-42(26)27)40-47(44,45)28-11-7-6-10-25(28)34)16-24-18-36-31(39-29(22)24)35-17-21-9-8-14-41(19-21)32(43)46-33(2,3)4/h6-7,10-13,15-16,18,20-21H,5,8-9,14,17,19H2,1-4H3,(H,35,36,39)(H,37,38,40)/t21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 677.23 g/mol, XLogP of 6.42, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156822785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).