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

C37H44F3N9 — CID 118642741

IUPAC1-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
SMILESCc1cc(CN(Cc2cc3c(C)nn(C(C)(C)C)c3nc2N(CC2CC2)CC2CC2)c2ncc(-c3ccn(C)n3)cn2)cc(C(F)(F)F)c1
InChIInChI=1S/C37H44F3N9/c1-23-13-27(15-30(14-23)37(38,39)40)21-48(35-41-17-29(18-42-35)32-11-12-46(6)45-32)22-28-16-31-24(2)44-49(36(3,4)5)34(31)43-33(28)47(19-25-7-8-25)20-26-9-10-26/h11-18,25-26H,7-10,19-22H2,1-6H3
InChIKeyFFHQHLCJOWJFQM-UHFFFAOYSA-N
MW671.82 g/mol
LogP7.85
Rot. Bonds11

About 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

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 (PubChem CID 118642741) has the molecular formula C37H44F3N9 and a molecular weight of 671.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID118642741
Molecular FormulaC37H44F3N9
Molecular Weight671.82 g/mol
Exact Mass671.37
IUPAC Name1-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
SMILESCc1cc(CN(Cc2cc3c(C)nn(C(C)(C)C)c3nc2N(CC2CC2)CC2CC2)c2ncc(-c3ccn(C)n3)cn2)cc(C(F)(F)F)c1
InChIInChI=1S/C37H44F3N9/c1-23-13-27(15-30(14-23)37(38,39)40)21-48(35-41-17-29(18-42-35)32-11-12-46(6)45-32)22-28-16-31-24(2)44-49(36(3,4)5)34(31)43-33(28)47(19-25-7-8-25)20-26-9-10-26/h11-18,25-26H,7-10,19-22H2,1-6H3
InChIKeyFFHQHLCJOWJFQM-UHFFFAOYSA-N
XLogP7.85
TPSA80.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.82
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
(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
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
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
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
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
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-(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)-8,8-dimethyl-3-[[(2-methyltetrazol-5-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-6,7-dihydro-5H-quinolin-2-amine
CID 118642728
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
2-N-[[2-[bis(cyclopropylmethyl)amino]-8-methylquinolin-3-yl]methyl]-5-N,5-N-dimethyl-2-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyrimidine-2,5-diamine;N,N-bis(cyclopropylmethyl)-3-[[(5-ethylpyrimidin-2-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-8-methylquinolin-2-amine;N,N-bis(cyclopropylmethyl)-8-methyl-3-[[[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]quinolin-2-amine;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 162240519
5-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(2,2-dimethylpropyl)-N-ethyl-1,3-dimethylpyrazolo[5,4-b]pyridin-6-amine
CID 11707017

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(CN(Cc2cc3c(C)nn(C(C)(C)C)c3nc2N(CC2CC2)CC2CC2)c2ncc(-c3ccn(C)n3)cn2)cc(C(F)(F)F)c1.
What is the InChIKey of 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?
The InChIKey is FFHQHLCJOWJFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44F3N9/c1-23-13-27(15-30(14-23)37(38,39)40)21-48(35-41-17-29(18-42-35)32-11-12-46(6)45-32)22-28-16-31-24(2)44-49(36(3,4)5)34(31)43-33(28)47(19-25-7-8-25)20-26-9-10-26/h11-18,25-26H,7-10,19-22H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 671.82 g/mol, XLogP of 7.85, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118642741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).