5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]-1-tert-butyl-N,N-bis(cyclopropylmethyl)-3-methylpyrazolo[5,4-b]pyridin-6-amine;ethane

C38H44F6N8O — CID 144627444

IUPAC5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]-1-tert-butyl-N,N-bis(cyclopropylmethyl)-3-methylpyrazolo[5,4-b]pyridin-6-amine;ethane
SMILESCC.Cc1nn(C(C)(C)C)c2nc(N(CC3CC3)CC3CC3)c(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ncc(-c4ccon4)cn3)cc12
InChIInChI=1S/C36H38F6N8O.C2H6/c1-21-29-13-25(31(45-32(29)50(46-21)34(2,3)4)48(17-22-5-6-22)18-23-7-8-23)20-49(33-43-15-26(16-44-33)30-9-10-51-47-30)19-24-11-27(35(37,38)39)14-28(12-24)36(40,41)42;1-2/h9-16,22-23H,5-8,17-20H2,1-4H3;1-2H3
InChIKeyVZCZASGMRNUCAQ-UHFFFAOYSA-N
MW742.81 g/mol
LogP9.84
Rot. Bonds11

About 5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]-1-tert-butyl-N,N-bis(cyclopropylmethyl)-3-methylpyrazolo[5,4-b]pyridin-6-amine;ethane

5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]-1-tert-butyl-N,N-bis(cyclopropylmethyl)-3-methylpyrazolo[5,4-b]pyridin-6-amine;ethane (PubChem CID 144627444) has the molecular formula C38H44F6N8O and a molecular weight of 742.81 g/mol. Its IUPAC name is 5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]-1-tert-butyl-N,N-bis(cyclopropylmethyl)-3-methylpyrazolo[5,4-b]pyridin-6-amine;ethane.

Molecular Properties

Compound Name5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]-1-tert-butyl-N,N-bis(cyclopropylmethyl)-3-methylpyrazolo[5,4-b]pyridin-6-amine;ethane
PubChem CID144627444
Molecular FormulaC38H44F6N8O
Molecular Weight742.81 g/mol
Exact Mass742.35
IUPAC Name5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]-1-tert-butyl-N,N-bis(cyclopropylmethyl)-3-methylpyrazolo[5,4-b]pyridin-6-amine;ethane
SMILESCC.Cc1nn(C(C)(C)C)c2nc(N(CC3CC3)CC3CC3)c(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ncc(-c4ccon4)cn3)cc12
InChIInChI=1S/C36H38F6N8O.C2H6/c1-21-29-13-25(31(45-32(29)50(46-21)34(2,3)4)48(17-22-5-6-22)18-23-7-8-23)20-49(33-43-15-26(16-44-33)30-9-10-51-47-30)19-24-11-27(35(37,38)39)14-28(12-24)36(40,41)42;1-2/h9-16,22-23H,5-8,17-20H2,1-4H3;1-2H3
InChIKeyVZCZASGMRNUCAQ-UHFFFAOYSA-N
XLogP9.84
TPSA89.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.81
LogP ≤ 59.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]-1-tert-butyl-N,N-bis(cyclopropylmethyl)-3-methylpyrazolo[5,4-b]pyridin-6-amine;ethane with MolForge

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Related Compounds

3-[5-[4-(3,3-Difluoropiperidin-1-yl)-5-fluoropyrimidin-2-yl]-2-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1,2-oxazole
CID 90446379
3-[5-[4-(4,4-Difluoropiperidin-1-yl)-5-fluoropyrimidin-2-yl]-2-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1,2-oxazole
CID 90446380
3-[2-[(2-fluorophenyl)methyl]-5-[5-fluoro-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]pyrimidin-2-yl]pyrazol-3-yl]-1,2-oxazole
CID 86267314
6-isopropyl-N,1-dimethyl-N-{[3-(3-pyridinyl)-5-isoxazolyl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 56895023
(1S)-N-methyl-1-(1,2-oxazol-3-yl)-N-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]ethanamine
CID 95221931
N-[[6-[bis(cyclopropylmethyl)amino]-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyl-1,2-oxazol-3-amine
CID 11556246
3-(3-Fluoro-2-pyridinyl)-4-[(2-methyl-8-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl)methyl]-1,2-oxazole
CID 59759787
6-[1-[(2-Fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-3-(trifluoromethyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
CID 66614331
5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]-1-tert-butyl-N,N-bis(cyclopropylmethyl)-3-methylpyrazolo[3,4-b]pyridin-6-amine
CID 71539568
3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]-N,N-bis(cyclopropylmethyl)-7,7-dimethyl-5,6-dihydrocyclopenta[b]pyridin-2-amine
CID 71609639
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[N-(dicyclopropylmethyl)anilino]-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl]methyl]-5-methyl-1,2-oxazol-3-amine
CID 87898508
5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]-N,N-bis(cyclopropylmethyl)-1,3-dimethylpyrazolo[3,4-b]pyridin-6-amine
CID 89483537

Frequently Asked Questions

What is the IUPAC name of 5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]-1-tert-butyl-N,N-bis(cyclopropylmethyl)-3-methylpyrazolo[5,4-b]pyridin-6-amine;ethane?
The IUPAC name of 5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]-1-tert-butyl-N,N-bis(cyclopropylmethyl)-3-methylpyrazolo[5,4-b]pyridin-6-amine;ethane (CID 144627444) is 5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]-1-tert-butyl-N,N-bis(cyclopropylmethyl)-3-methylpyrazolo[5,4-b]pyridin-6-amine;ethane.
What is the SMILES notation for 5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]-1-tert-butyl-N,N-bis(cyclopropylmethyl)-3-methylpyrazolo[5,4-b]pyridin-6-amine;ethane?
The canonical SMILES for 5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]-1-tert-butyl-N,N-bis(cyclopropylmethyl)-3-methylpyrazolo[5,4-b]pyridin-6-amine;ethane is CC.Cc1nn(C(C)(C)C)c2nc(N(CC3CC3)CC3CC3)c(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ncc(-c4ccon4)cn3)cc12.
What is the InChIKey of 5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]-1-tert-butyl-N,N-bis(cyclopropylmethyl)-3-methylpyrazolo[5,4-b]pyridin-6-amine;ethane?
The InChIKey is VZCZASGMRNUCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38F6N8O.C2H6/c1-21-29-13-25(31(45-32(29)50(46-21)34(2,3)4)48(17-22-5-6-22)18-23-7-8-23)20-49(33-43-15-26(16-44-33)30-9-10-51-47-30)19-24-11-27(35(37,38)39)14-28(12-24)36(40,41)42;1-2/h9-16,22-23H,5-8,17-20H2,1-4H3;1-2H3.
What are the key properties of 5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]-1-tert-butyl-N,N-bis(cyclopropylmethyl)-3-methylpyrazolo[5,4-b]pyridin-6-amine;ethane?
5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]-1-tert-butyl-N,N-bis(cyclopropylmethyl)-3-methylpyrazolo[5,4-b]pyridin-6-amine;ethane has a molecular weight of 742.81 g/mol, XLogP of 9.84, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]-1-tert-butyl-N,N-bis(cyclopropylmethyl)-3-methylpyrazolo[5,4-b]pyridin-6-amine;ethane is sourced from PubChem (CID 144627444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).