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

C36H44F6N8O — CID 144686846

IUPAC2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidine-5-carboxamide;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(C(N)=O)cn3)cc12
InChIInChI=1S/C34H38F6N8O.C2H6/c1-19-27-11-23(29(44-30(27)48(45-19)32(2,3)4)46(15-20-5-6-20)16-21-7-8-21)18-47(31-42-13-24(14-43-31)28(41)49)17-22-9-25(33(35,36)37)12-26(10-22)34(38,39)40;1-2/h9-14,20-21H,5-8,15-18H2,1-4H3,(H2,41,49);1-2H3
InChIKeyIKTUTNBHICCMBR-UHFFFAOYSA-N
MW718.79 g/mol
LogP8.28
Rot. Bonds11

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

2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidine-5-carboxamide;ethane (PubChem CID 144686846) has the molecular formula C36H44F6N8O and a molecular weight of 718.79 g/mol. Its IUPAC name is 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidine-5-carboxamide;ethane.

Molecular Properties

Compound Name2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidine-5-carboxamide;ethane
PubChem CID144686846
Molecular FormulaC36H44F6N8O
Molecular Weight718.79 g/mol
Exact Mass718.35
IUPAC Name2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidine-5-carboxamide;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(C(N)=O)cn3)cc12
InChIInChI=1S/C34H38F6N8O.C2H6/c1-19-27-11-23(29(44-30(27)48(45-19)32(2,3)4)46(15-20-5-6-20)16-21-7-8-21)18-47(31-42-13-24(14-43-31)28(41)49)17-22-9-25(33(35,36)37)12-26(10-22)34(38,39)40;1-2/h9-14,20-21H,5-8,15-18H2,1-4H3,(H2,41,49);1-2H3
InChIKeyIKTUTNBHICCMBR-UHFFFAOYSA-N
XLogP8.28
TPSA106.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.79
LogP ≤ 58.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

7-[3-(Trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 2777692
CU-CPT-8m
CID 15042086
5-[5-Amino-2-[(3-fluoro-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one
CID 156821433
7-(Difluoromethyl)-5-(4-methylphenyl)-3-[(4-pyridin-2-ylpiperazin-1-yl)carbonyl]pyrazolo[1,5-a]pyrimidine
CID 1094006
7-(Difluoromethyl)-5-(4-methylphenyl)-3-{[2-(3-pyridinyl)-1-piperidinyl]carbonyl}pyrazolo[1,5-a]pyrimidine
CID 2978340
7-(Difluoromethyl)-5-phenyl-3-[(2-pyridin-3-ylpiperidin-1-yl)carbonyl]pyrazolo[1,5-a]pyrimidine
CID 3601473
(E)-1-[4-[5-[4-amino-3-[3,5-bis(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one
CID 166626561
1-[4-[5-[4-Amino-3-[3,5-bis(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one
CID 166627588
1-[4-[5-[4-Amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]prop-2-en-1-one
CID 166629338
(E)-1-[4-[5-[4-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one
CID 166630644
5-(1-cyclopropylpyrrolo[2,3-b]pyridin-3-yl)-N-[(1R,2S)-2-fluorocyclopropyl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137441603
N-cyclopropyl-5-[[6-(3-fluoro-1-methylpyrazol-4-yl)-2-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137449211

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidine-5-carboxamide;ethane?
The IUPAC name of 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidine-5-carboxamide;ethane (CID 144686846) is 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidine-5-carboxamide;ethane.
What is the SMILES notation for 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidine-5-carboxamide;ethane?
The canonical SMILES for 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidine-5-carboxamide;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(C(N)=O)cn3)cc12.
What is the InChIKey of 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidine-5-carboxamide;ethane?
The InChIKey is IKTUTNBHICCMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F6N8O.C2H6/c1-19-27-11-23(29(44-30(27)48(45-19)32(2,3)4)46(15-20-5-6-20)16-21-7-8-21)18-47(31-42-13-24(14-43-31)28(41)49)17-22-9-25(33(35,36)37)12-26(10-22)34(38,39)40;1-2/h9-14,20-21H,5-8,15-18H2,1-4H3,(H2,41,49);1-2H3.
What are the key properties of 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidine-5-carboxamide;ethane?
2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidine-5-carboxamide;ethane has a molecular weight of 718.79 g/mol, XLogP of 8.28, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidine-5-carboxamide;ethane is sourced from PubChem (CID 144686846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).