tert-butyl 4-[[6-[1-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]amino]piperidine-1-carboxylate

C36H45F3N10O3 — CID 134564802

IUPACtert-butyl 4-[[6-[1-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]amino]piperidine-1-carboxylate
SMILESCN1CCN(Cc2ccc(NC(=O)Nc3cc(-c4ccc5nc(NC6CCN(C(=O)OC(C)(C)C)CC6)ncc5c4)n(C)n3)cc2C(F)(F)F)CC1
InChIInChI=1S/C36H45F3N10O3/c1-35(2,3)52-34(51)49-12-10-26(11-13-49)41-32-40-21-25-18-23(7-9-29(25)43-32)30-20-31(45-47(30)5)44-33(50)42-27-8-6-24(28(19-27)36(37,38)39)22-48-16-14-46(4)15-17-48/h6-9,18-21,26H,10-17,22H2,1-5H3,(H,40,41,43)(H2,42,44,45,50)
InChIKeyNYQZAUCOFHEABV-UHFFFAOYSA-N
MW722.82 g/mol
LogP6.25
Rot. Bonds7

About tert-butyl 4-[[6-[1-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]amino]piperidine-1-carboxylate

tert-butyl 4-[[6-[1-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 134564802) has the molecular formula C36H45F3N10O3 and a molecular weight of 722.82 g/mol. Its IUPAC name is tert-butyl 4-[[6-[1-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[6-[1-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]amino]piperidine-1-carboxylate
PubChem CID134564802
Molecular FormulaC36H45F3N10O3
Molecular Weight722.82 g/mol
Exact Mass722.36
IUPAC Nametert-butyl 4-[[6-[1-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]amino]piperidine-1-carboxylate
SMILESCN1CCN(Cc2ccc(NC(=O)Nc3cc(-c4ccc5nc(NC6CCN(C(=O)OC(C)(C)C)CC6)ncc5c4)n(C)n3)cc2C(F)(F)F)CC1
InChIInChI=1S/C36H45F3N10O3/c1-35(2,3)52-34(51)49-12-10-26(11-13-49)41-32-40-21-25-18-23(7-9-29(25)43-32)30-20-31(45-47(30)5)44-33(50)42-27-8-6-24(28(19-27)36(37,38)39)22-48-16-14-46(4)15-17-48/h6-9,18-21,26H,10-17,22H2,1-5H3,(H,40,41,43)(H2,42,44,45,50)
InChIKeyNYQZAUCOFHEABV-UHFFFAOYSA-N
XLogP6.25
TPSA132.78 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.82
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[[6-[1-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

1-[5-[2-(azetidin-3-ylmethylamino)quinazolin-6-yl]-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 134564815
1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 130386739
1-[5-(2-amino-8-ethylquinazolin-6-yl)-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 134564820
1-(bromomethyl)-4-nitro-2-(trifluoromethyl)benzene;1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[[butyl(methyl)amino]methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-3-(trifluoromethyl)phenyl]urea;tert-butyl 4-[[6-[3-[[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-1-methylpyrazol-5-yl]quinazolin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate;tert-butyl 4-[(2-methylpropan-2-yl)oxycarbonyl-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]piperidine-1-carboxylate;1-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-3-(trifluoromethyl)phenyl]-3-[1-methyl-5-[2-(piperidin-4-ylamino)quinazolin-6-yl]pyrazol-3-yl]urea
CID 159040769
1-(5-imidazo[1,2-a]pyridin-8-yl-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 130395162
1-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-3-[4-pentoxy-3-(trifluoromethyl)phenyl]urea
CID 159569785
3-[2-(4-fluoroanilino)quinazolin-6-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 176903602
tert-butyl 4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 171468944
1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-quinolin-6-yloxyphenyl)urea
CID 134294499
1-[5-(3-aminoisoquinolin-7-yl)-1-methylpyrazol-3-yl]-3-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea
CID 130395182
tert-butyl 4-[[4-[[2-(4-bromophenoxy)acetyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 90203928
tert-butyl N-[8-ethyl-6-[1-methyl-3-[[2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate
CID 142488781

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-[1-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[6-[1-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]amino]piperidine-1-carboxylate (CID 134564802) is tert-butyl 4-[[6-[1-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[6-[1-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[6-[1-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]amino]piperidine-1-carboxylate is CN1CCN(Cc2ccc(NC(=O)Nc3cc(-c4ccc5nc(NC6CCN(C(=O)OC(C)(C)C)CC6)ncc5c4)n(C)n3)cc2C(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-[[6-[1-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is NYQZAUCOFHEABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45F3N10O3/c1-35(2,3)52-34(51)49-12-10-26(11-13-49)41-32-40-21-25-18-23(7-9-29(25)43-32)30-20-31(45-47(30)5)44-33(50)42-27-8-6-24(28(19-27)36(37,38)39)22-48-16-14-46(4)15-17-48/h6-9,18-21,26H,10-17,22H2,1-5H3,(H,40,41,43)(H2,42,44,45,50).
What are the key properties of tert-butyl 4-[[6-[1-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[6-[1-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 722.82 g/mol, XLogP of 6.25, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[6-[1-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 134564802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).