tert-butyl N-[4-[[8-ethyl-6-[1-methyl-3-[[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]carbamate

C40H52F3N9O3 — CID 139484097

IUPACtert-butyl N-[4-[[8-ethyl-6-[1-methyl-3-[[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]carbamate
SMILESCCc1cc(-c2cc(NC(=O)Cc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)nn2C)cc2cnc(NC3CCC(NC(=O)OC(C)(C)C)CC3)nc12
InChIInChI=1S/C40H52F3N9O3/c1-7-26-20-28(21-29-23-44-37(48-36(26)29)45-30-10-12-31(13-11-30)46-38(54)55-39(2,3)4)33-22-34(49-51(33)6)47-35(53)19-25-8-9-27(32(18-25)40(41,42)43)24-52-16-14-50(5)15-17-52/h8-9,18,20-23,30-31H,7,10-17,19,24H2,1-6H3,(H,46,54)(H,44,45,48)(H,47,49,53)
InChIKeyYXVSOSHQZICESK-UHFFFAOYSA-N
MW763.91 g/mol
LogP6.79
Rot. Bonds10

About tert-butyl N-[4-[[8-ethyl-6-[1-methyl-3-[[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]carbamate

tert-butyl N-[4-[[8-ethyl-6-[1-methyl-3-[[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]carbamate (PubChem CID 139484097) has the molecular formula C40H52F3N9O3 and a molecular weight of 763.91 g/mol. Its IUPAC name is tert-butyl N-[4-[[8-ethyl-6-[1-methyl-3-[[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[8-ethyl-6-[1-methyl-3-[[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]carbamate
PubChem CID139484097
Molecular FormulaC40H52F3N9O3
Molecular Weight763.91 g/mol
Exact Mass763.41
IUPAC Nametert-butyl N-[4-[[8-ethyl-6-[1-methyl-3-[[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]carbamate
SMILESCCc1cc(-c2cc(NC(=O)Cc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)nn2C)cc2cnc(NC3CCC(NC(=O)OC(C)(C)C)CC3)nc12
InChIInChI=1S/C40H52F3N9O3/c1-7-26-20-28(21-29-23-44-37(48-36(26)29)45-30-10-12-31(13-11-30)46-38(54)55-39(2,3)4)33-22-34(49-51(33)6)47-35(53)19-25-8-9-27(32(18-25)40(41,42)43)24-52-16-14-50(5)15-17-52/h8-9,18,20-23,30-31H,7,10-17,19,24H2,1-6H3,(H,46,54)(H,44,45,48)(H,47,49,53)
InChIKeyYXVSOSHQZICESK-UHFFFAOYSA-N
XLogP6.79
TPSA129.54 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.91
LogP ≤ 56.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[4-[[8-ethyl-6-[1-methyl-3-[[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[8-ethyl-6-[1-methyl-3-[[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[8-ethyl-6-[1-methyl-3-[[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]carbamate (CID 139484097) is tert-butyl N-[4-[[8-ethyl-6-[1-methyl-3-[[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[8-ethyl-6-[1-methyl-3-[[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[8-ethyl-6-[1-methyl-3-[[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]carbamate is CCc1cc(-c2cc(NC(=O)Cc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)nn2C)cc2cnc(NC3CCC(NC(=O)OC(C)(C)C)CC3)nc12.
What is the InChIKey of tert-butyl N-[4-[[8-ethyl-6-[1-methyl-3-[[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]carbamate?
The InChIKey is YXVSOSHQZICESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52F3N9O3/c1-7-26-20-28(21-29-23-44-37(48-36(26)29)45-30-10-12-31(13-11-30)46-38(54)55-39(2,3)4)33-22-34(49-51(33)6)47-35(53)19-25-8-9-27(32(18-25)40(41,42)43)24-52-16-14-50(5)15-17-52/h8-9,18,20-23,30-31H,7,10-17,19,24H2,1-6H3,(H,46,54)(H,44,45,48)(H,47,49,53).
What are the key properties of tert-butyl N-[4-[[8-ethyl-6-[1-methyl-3-[[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]carbamate?
tert-butyl N-[4-[[8-ethyl-6-[1-methyl-3-[[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]carbamate has a molecular weight of 763.91 g/mol, XLogP of 6.79, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[8-ethyl-6-[1-methyl-3-[[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 139484097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).