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

C37H47F3N8O — CID 118642730

IUPACN-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-methylpropanamide
SMILESCc1cc(CN(Cc2cc3c(C)nn(C(C)(C)C)c3nc2N(CC2CC2)CC2CC2)c2ncc(NC(=O)C(C)C)cn2)cc(C(F)(F)F)c1
InChIInChI=1S/C37H47F3N8O/c1-22(2)34(49)43-30-16-41-35(42-17-30)47(20-27-12-23(3)13-29(14-27)37(38,39)40)21-28-15-31-24(4)45-48(36(5,6)7)33(31)44-32(28)46(18-25-8-9-25)19-26-10-11-26/h12-17,22,25-26H,8-11,18-21H2,1-7H3,(H,43,49)
InChIKeyXKNXCYYXIITLRG-UHFFFAOYSA-N
MW676.83 g/mol
LogP8.04
Rot. Bonds12

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

N-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-methylpropanamide (PubChem CID 118642730) has the molecular formula C37H47F3N8O and a molecular weight of 676.83 g/mol. Its IUPAC name is N-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-methylpropanamide
PubChem CID118642730
Molecular FormulaC37H47F3N8O
Molecular Weight676.83 g/mol
Exact Mass676.38
IUPAC NameN-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-methylpropanamide
SMILESCc1cc(CN(Cc2cc3c(C)nn(C(C)(C)C)c3nc2N(CC2CC2)CC2CC2)c2ncc(NC(=O)C(C)C)cn2)cc(C(F)(F)F)c1
InChIInChI=1S/C37H47F3N8O/c1-22(2)34(49)43-30-16-41-35(42-17-30)47(20-27-12-23(3)13-29(14-27)37(38,39)40)21-28-15-31-24(4)45-48(36(5,6)7)33(31)44-32(28)46(18-25-8-9-25)19-26-10-11-26/h12-17,22,25-26H,8-11,18-21H2,1-7H3,(H,43,49)
InChIKeyXKNXCYYXIITLRG-UHFFFAOYSA-N
XLogP8.04
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.83
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-1-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-3-(dimethylamino)prop-2-en-1-one
CID 118642739
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-carboxylic acid
CID 71539738
1-tert-butyl-N,N-bis(cyclopropylmethyl)-3-methyl-5-[[[5-(1-methylpyrazol-3-yl)pyrimidin-2-yl]-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]pyrazolo[5,4-b]pyridin-6-amine
CID 118642741
2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-4-ethylpyrimidine-5-carboxylic acid
CID 89480483
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
CID 71539568
N-(cyclobutylmethyl)-N-(cyclopropylmethyl)-5-[[[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]methyl-(2-methyl-1,3-dihydrotetrazol-5-yl)amino]methyl]-1,3-dimethylpyrazolo[5,4-b]pyridin-6-amine
CID 130283225
N,N-bis(cyclopropylmethyl)-8-methyl-3-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]quinolin-2-amine
CID 118642707
ethyl 2-[5-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]tetrazol-2-yl]acetate
CID 118642712
8-chloro-N,N-bis(cyclopropylmethyl)-3-[[(2-methyltetrazol-5-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]quinolin-2-amine
CID 90145753
N,N-bis(cyclopropylmethyl)-8,8-dimethyl-3-[[(2-methyltetrazol-5-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-6,7-dihydro-5H-quinolin-2-amine
CID 118642728
3-[[[2-(2-aminoethyl)tetrazol-5-yl]-[(3,5-dimethylphenyl)methyl]amino]methyl]-N,N-bis(cyclopropylmethyl)-8-methylquinolin-2-amine;1-[5-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[(3,5-dimethylphenyl)methyl]amino]tetrazol-2-yl]propan-2-ol;N,N-bis(cyclopropylmethyl)-8-methyl-3-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-(2-propan-2-yltetrazol-5-yl)amino]methyl]quinolin-2-amine;tert-butyl N-[2-[5-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl-[(3,5-dimethylphenyl)methyl]amino]tetrazol-2-yl]ethyl]carbamate
CID 161252934
ethyl 2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-hydroxypyrimidin-2-yl)amino]methyl]-N-ethyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetate
CID 86626788

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-methylpropanamide?
The IUPAC name of N-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-methylpropanamide (CID 118642730) is N-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-methylpropanamide.
What is the SMILES notation for N-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-methylpropanamide?
The canonical SMILES for N-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-methylpropanamide is Cc1cc(CN(Cc2cc3c(C)nn(C(C)(C)C)c3nc2N(CC2CC2)CC2CC2)c2ncc(NC(=O)C(C)C)cn2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-methylpropanamide?
The InChIKey is XKNXCYYXIITLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47F3N8O/c1-22(2)34(49)43-30-16-41-35(42-17-30)47(20-27-12-23(3)13-29(14-27)37(38,39)40)21-28-15-31-24(4)45-48(36(5,6)7)33(31)44-32(28)46(18-25-8-9-25)19-26-10-11-26/h12-17,22,25-26H,8-11,18-21H2,1-7H3,(H,43,49).
What are the key properties of N-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-methylpropanamide?
N-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-methylpropanamide has a molecular weight of 676.83 g/mol, XLogP of 8.04, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-methylpropanamide is sourced from PubChem (CID 118642730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).