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

C36H41F3N8O — CID 118642737

IUPAC1-tert-butyl-N,N-bis(cyclopropylmethyl)-3-methyl-5-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]pyrazolo[5,4-b]pyridin-6-amine
SMILESCc1cc(CN(Cc2cc3c(C)nn(C(C)(C)C)c3nc2N(CC2CC2)CC2CC2)c2ncc(-c3ccon3)cn2)cc(C(F)(F)F)c1
InChIInChI=1S/C36H41F3N8O/c1-22-12-26(14-29(13-22)36(37,38)39)20-46(34-40-16-28(17-41-34)31-10-11-48-44-31)21-27-15-30-23(2)43-47(35(3,4)5)33(30)42-32(27)45(18-24-6-7-24)19-25-8-9-25/h10-17,24-25H,6-9,18-21H2,1-5H3
InChIKeyJGMVMZRSEAHDIN-UHFFFAOYSA-N
MW658.77 g/mol
LogP8.10
Rot. Bonds11

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

1-tert-butyl-N,N-bis(cyclopropylmethyl)-3-methyl-5-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]pyrazolo[5,4-b]pyridin-6-amine (PubChem CID 118642737) has the molecular formula C36H41F3N8O and a molecular weight of 658.77 g/mol. Its IUPAC name is 1-tert-butyl-N,N-bis(cyclopropylmethyl)-3-methyl-5-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]pyrazolo[5,4-b]pyridin-6-amine.

Molecular Properties

Compound Name1-tert-butyl-N,N-bis(cyclopropylmethyl)-3-methyl-5-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]pyrazolo[5,4-b]pyridin-6-amine
PubChem CID118642737
Molecular FormulaC36H41F3N8O
Molecular Weight658.77 g/mol
Exact Mass658.34
IUPAC Name1-tert-butyl-N,N-bis(cyclopropylmethyl)-3-methyl-5-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]pyrazolo[5,4-b]pyridin-6-amine
SMILESCc1cc(CN(Cc2cc3c(C)nn(C(C)(C)C)c3nc2N(CC2CC2)CC2CC2)c2ncc(-c3ccon3)cn2)cc(C(F)(F)F)c1
InChIInChI=1S/C36H41F3N8O/c1-22-12-26(14-29(13-22)36(37,38)39)20-46(34-40-16-28(17-41-34)31-10-11-48-44-31)21-27-15-30-23(2)43-47(35(3,4)5)33(30)42-32(27)45(18-24-6-7-24)19-25-8-9-25/h10-17,24-25H,6-9,18-21H2,1-5H3
InChIKeyJGMVMZRSEAHDIN-UHFFFAOYSA-N
XLogP8.10
TPSA89.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.77
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N,N-bis(cyclopropylmethyl)-3-methyl-5-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]pyrazolo[5,4-b]pyridin-6-amine?
The IUPAC name of 1-tert-butyl-N,N-bis(cyclopropylmethyl)-3-methyl-5-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]pyrazolo[5,4-b]pyridin-6-amine (CID 118642737) is 1-tert-butyl-N,N-bis(cyclopropylmethyl)-3-methyl-5-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]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-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]pyrazolo[5,4-b]pyridin-6-amine?
The canonical SMILES for 1-tert-butyl-N,N-bis(cyclopropylmethyl)-3-methyl-5-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]pyrazolo[5,4-b]pyridin-6-amine is Cc1cc(CN(Cc2cc3c(C)nn(C(C)(C)C)c3nc2N(CC2CC2)CC2CC2)c2ncc(-c3ccon3)cn2)cc(C(F)(F)F)c1.
What is the InChIKey of 1-tert-butyl-N,N-bis(cyclopropylmethyl)-3-methyl-5-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]pyrazolo[5,4-b]pyridin-6-amine?
The InChIKey is JGMVMZRSEAHDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41F3N8O/c1-22-12-26(14-29(13-22)36(37,38)39)20-46(34-40-16-28(17-41-34)31-10-11-48-44-31)21-27-15-30-23(2)43-47(35(3,4)5)33(30)42-32(27)45(18-24-6-7-24)19-25-8-9-25/h10-17,24-25H,6-9,18-21H2,1-5H3.
What are the key properties of 1-tert-butyl-N,N-bis(cyclopropylmethyl)-3-methyl-5-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]pyrazolo[5,4-b]pyridin-6-amine?
1-tert-butyl-N,N-bis(cyclopropylmethyl)-3-methyl-5-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]pyrazolo[5,4-b]pyridin-6-amine has a molecular weight of 658.77 g/mol, XLogP of 8.10, 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-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-[5-(1,2-oxazol-3-yl)pyrimidin-2-yl]amino]methyl]pyrazolo[5,4-b]pyridin-6-amine is sourced from PubChem (CID 118642737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).