tert-butyl 4-[5-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate;2-chloro-8-(4-fluoro-2-methoxyphenyl)quinazoline;N-(3-cyclohexyl-1-propan-2-ylpyrazol-5-yl)-8-(4-fluoro-2-methoxyphenyl)quinazolin-2-amine;2,2,2-trifluoroacetic acid

C75H78ClF6N13O7 — CID 159889452

IUPACtert-butyl 4-[5-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate;2-chloro-8-(4-fluoro-2-methoxyphenyl)quinazoline;N-(3-cyclohexyl-1-propan-2-ylpyrazol-5-yl)-8-(4-fluoro-2-methoxyphenyl)quinazolin-2-amine;2,2,2-trifluoroacetic acid
SMILESCOc1cc(F)ccc1-c1cccc2cnc(Cl)nc12.COc1cc(F)ccc1-c1cccc2cnc(Nc3cc(C4CCCCC4)nn3C(C)C)nc12.COc1cc(F)ccc1-c1cccc2cnc(Nc3cc(C4CCN(C(=O)OC(C)(C)C)CC4)nn3C(C)C)nc12.O=C(O)C(F)(F)F
InChIInChI=1S/C31H37FN6O3.C27H30FN5O.C15H10ClFN2O.C2HF3O2/c1-19(2)38-27(17-25(36-38)20-12-14-37(15-13-20)30(39)41-31(3,4)5)34-29-33-18-21-8-7-9-24(28(21)35-29)23-11-10-22(32)16-26(23)40-6;1-17(2)33-25(15-23(32-33)18-8-5-4-6-9-18)30-27-29-16-19-10-7-11-22(26(19)31-27)21-13-12-20(28)14-24(21)34-3;1-20-13-7-10(17)5-6-11(13)12-4-2-3-9-8-18-15(16)19-14(9)12;3-2(4,5)1(6)7/h7-11,16-20H,12-15H2,1-6H3,(H,33,34,35);7,10-18H,4-6,8-9H2,1-3H3,(H,29,30,31);2-8H,1H3;(H,6,7)
InChIKeyNCEWXAMBNVWEAA-UHFFFAOYSA-N
MW1422.97 g/mol
LogP18.82
Rot. Bonds14

About tert-butyl 4-[5-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate;2-chloro-8-(4-fluoro-2-methoxyphenyl)quinazoline;N-(3-cyclohexyl-1-propan-2-ylpyrazol-5-yl)-8-(4-fluoro-2-methoxyphenyl)quinazolin-2-amine;2,2,2-trifluoroacetic acid

tert-butyl 4-[5-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate;2-chloro-8-(4-fluoro-2-methoxyphenyl)quinazoline;N-(3-cyclohexyl-1-propan-2-ylpyrazol-5-yl)-8-(4-fluoro-2-methoxyphenyl)quinazolin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 159889452) has the molecular formula C75H78ClF6N13O7 and a molecular weight of 1422.97 g/mol. Its IUPAC name is tert-butyl 4-[5-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate;2-chloro-8-(4-fluoro-2-methoxyphenyl)quinazoline;N-(3-cyclohexyl-1-propan-2-ylpyrazol-5-yl)-8-(4-fluoro-2-methoxyphenyl)quinazolin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl 4-[5-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate;2-chloro-8-(4-fluoro-2-methoxyphenyl)quinazoline;N-(3-cyclohexyl-1-propan-2-ylpyrazol-5-yl)-8-(4-fluoro-2-methoxyphenyl)quinazolin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID159889452
Molecular FormulaC75H78ClF6N13O7
Molecular Weight1422.97 g/mol
Exact Mass1421.57
IUPAC Nametert-butyl 4-[5-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate;2-chloro-8-(4-fluoro-2-methoxyphenyl)quinazoline;N-(3-cyclohexyl-1-propan-2-ylpyrazol-5-yl)-8-(4-fluoro-2-methoxyphenyl)quinazolin-2-amine;2,2,2-trifluoroacetic acid
SMILESCOc1cc(F)ccc1-c1cccc2cnc(Cl)nc12.COc1cc(F)ccc1-c1cccc2cnc(Nc3cc(C4CCCCC4)nn3C(C)C)nc12.COc1cc(F)ccc1-c1cccc2cnc(Nc3cc(C4CCN(C(=O)OC(C)(C)C)CC4)nn3C(C)C)nc12.O=C(O)C(F)(F)F
InChIInChI=1S/C31H37FN6O3.C27H30FN5O.C15H10ClFN2O.C2HF3O2/c1-19(2)38-27(17-25(36-38)20-12-14-37(15-13-20)30(39)41-31(3,4)5)34-29-33-18-21-8-7-9-24(28(21)35-29)23-11-10-22(32)16-26(23)40-6;1-17(2)33-25(15-23(32-33)18-8-5-4-6-9-18)30-27-29-16-19-10-7-11-22(26(19)31-27)21-13-12-20(28)14-24(21)34-3;1-20-13-7-10(17)5-6-11(13)12-4-2-3-9-8-18-15(16)19-14(9)12;3-2(4,5)1(6)7/h7-11,16-20H,12-15H2,1-6H3,(H,33,34,35);7,10-18H,4-6,8-9H2,1-3H3,(H,29,30,31);2-8H,1H3;(H,6,7)
InChIKeyNCEWXAMBNVWEAA-UHFFFAOYSA-N
XLogP18.82
TPSA231.57 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001422.97
LogP ≤ 518.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Analyze tert-butyl 4-[5-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate;2-chloro-8-(4-fluoro-2-methoxyphenyl)quinazoline;N-(3-cyclohexyl-1-propan-2-ylpyrazol-5-yl)-8-(4-fluoro-2-methoxyphenyl)quinazolin-2-amine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

8-(4-Fluoro-2-methoxyphenyl)-N-[3-(piperidin-4-yl)-1-isopropyl-1H-pyrazol-5-yl]quinazolin-2-amine
CID 122648770
8-(3-fluoro-4-methoxyphenyl)-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]quinazolin-2-amine;2,2,2-trifluoroacetic acid
CID 117078496
tert-butyl 1-[8-[2-methoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-6-[[8-[2-methoxy-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 91294815
Tert-butyl 4-[5-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate
CID 122648748
6-fluoro-8-(2-methoxyphenyl)-N-(3-piperidin-4-yl-1-propan-2-ylpyrazol-5-yl)quinazolin-2-amine
CID 122648749
tert-butyl N-[3-[5-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]pentyl]carbamate
CID 122648882
Tert-butyl 4-[4-[[6-fluoro-8-(2-methoxyphenyl)quinazolin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
CID 126495612
Tert-butyl 4-[5-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate
CID 134302671
[4-[Bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-[8-ethyl-6-[1-methyl-3-[[2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamic acid
CID 137351942
[4-[Bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-[8-ethyl-6-[1-methyl-3-[[4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propoxy]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]carbamic acid
CID 137352175
[4-[[8-Ethyl-6-[1-methyl-3-[[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]carbamic acid
CID 137352436
[4-[Bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-[8-ethyl-6-[3-[[2-[2-methoxy-5-(trifluoromethyl)phenyl]acetyl]amino]-1-methylpyrazol-5-yl]quinazolin-2-yl]carbamic acid
CID 137352452

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate;2-chloro-8-(4-fluoro-2-methoxyphenyl)quinazoline;N-(3-cyclohexyl-1-propan-2-ylpyrazol-5-yl)-8-(4-fluoro-2-methoxyphenyl)quinazolin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl 4-[5-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate;2-chloro-8-(4-fluoro-2-methoxyphenyl)quinazoline;N-(3-cyclohexyl-1-propan-2-ylpyrazol-5-yl)-8-(4-fluoro-2-methoxyphenyl)quinazolin-2-amine;2,2,2-trifluoroacetic acid (CID 159889452) is tert-butyl 4-[5-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate;2-chloro-8-(4-fluoro-2-methoxyphenyl)quinazoline;N-(3-cyclohexyl-1-propan-2-ylpyrazol-5-yl)-8-(4-fluoro-2-methoxyphenyl)quinazolin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl 4-[5-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate;2-chloro-8-(4-fluoro-2-methoxyphenyl)quinazoline;N-(3-cyclohexyl-1-propan-2-ylpyrazol-5-yl)-8-(4-fluoro-2-methoxyphenyl)quinazolin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl 4-[5-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate;2-chloro-8-(4-fluoro-2-methoxyphenyl)quinazoline;N-(3-cyclohexyl-1-propan-2-ylpyrazol-5-yl)-8-(4-fluoro-2-methoxyphenyl)quinazolin-2-amine;2,2,2-trifluoroacetic acid is COc1cc(F)ccc1-c1cccc2cnc(Cl)nc12.COc1cc(F)ccc1-c1cccc2cnc(Nc3cc(C4CCCCC4)nn3C(C)C)nc12.COc1cc(F)ccc1-c1cccc2cnc(Nc3cc(C4CCN(C(=O)OC(C)(C)C)CC4)nn3C(C)C)nc12.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl 4-[5-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate;2-chloro-8-(4-fluoro-2-methoxyphenyl)quinazoline;N-(3-cyclohexyl-1-propan-2-ylpyrazol-5-yl)-8-(4-fluoro-2-methoxyphenyl)quinazolin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is NCEWXAMBNVWEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN6O3.C27H30FN5O.C15H10ClFN2O.C2HF3O2/c1-19(2)38-27(17-25(36-38)20-12-14-37(15-13-20)30(39)41-31(3,4)5)34-29-33-18-21-8-7-9-24(28(21)35-29)23-11-10-22(32)16-26(23)40-6;1-17(2)33-25(15-23(32-33)18-8-5-4-6-9-18)30-27-29-16-19-10-7-11-22(26(19)31-27)21-13-12-20(28)14-24(21)34-3;1-20-13-7-10(17)5-6-11(13)12-4-2-3-9-8-18-15(16)19-14(9)12;3-2(4,5)1(6)7/h7-11,16-20H,12-15H2,1-6H3,(H,33,34,35);7,10-18H,4-6,8-9H2,1-3H3,(H,29,30,31);2-8H,1H3;(H,6,7).
What are the key properties of tert-butyl 4-[5-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate;2-chloro-8-(4-fluoro-2-methoxyphenyl)quinazoline;N-(3-cyclohexyl-1-propan-2-ylpyrazol-5-yl)-8-(4-fluoro-2-methoxyphenyl)quinazolin-2-amine;2,2,2-trifluoroacetic acid?
tert-butyl 4-[5-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate;2-chloro-8-(4-fluoro-2-methoxyphenyl)quinazoline;N-(3-cyclohexyl-1-propan-2-ylpyrazol-5-yl)-8-(4-fluoro-2-methoxyphenyl)quinazolin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 1422.97 g/mol, XLogP of 18.82, 14 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[[8-(4-fluoro-2-methoxyphenyl)quinazolin-2-yl]amino]-1-propan-2-ylpyrazol-3-yl]piperidine-1-carboxylate;2-chloro-8-(4-fluoro-2-methoxyphenyl)quinazoline;N-(3-cyclohexyl-1-propan-2-ylpyrazol-5-yl)-8-(4-fluoro-2-methoxyphenyl)quinazolin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159889452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).