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

C36H45F3N8O — CID 118642744

IUPAC2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-N,N-dimethylpyrimidine-5-carboxamide
SMILESCc1cc(CN(Cc2cc3c(C)nn(C(C)(C)C)c3nc2N(CC2CC2)CC2CC2)c2ncc(C(=O)N(C)C)cn2)cc(C(F)(F)F)c1
InChIInChI=1S/C36H45F3N8O/c1-22-12-26(14-29(13-22)36(37,38)39)20-46(34-40-16-28(17-41-34)33(48)44(6)7)21-27-15-30-23(2)43-47(35(3,4)5)32(30)42-31(27)45(18-24-8-9-24)19-25-10-11-25/h12-17,24-25H,8-11,18-21H2,1-7H3
InChIKeySUZLEWLVJFDKOT-UHFFFAOYSA-N
MW662.81 g/mol
LogP7.15
Rot. Bonds11

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

2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-N,N-dimethylpyrimidine-5-carboxamide (PubChem CID 118642744) has the molecular formula C36H45F3N8O and a molecular weight of 662.81 g/mol. Its IUPAC name is 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-N,N-dimethylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-N,N-dimethylpyrimidine-5-carboxamide
PubChem CID118642744
Molecular FormulaC36H45F3N8O
Molecular Weight662.81 g/mol
Exact Mass662.37
IUPAC Name2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-N,N-dimethylpyrimidine-5-carboxamide
SMILESCc1cc(CN(Cc2cc3c(C)nn(C(C)(C)C)c3nc2N(CC2CC2)CC2CC2)c2ncc(C(=O)N(C)C)cn2)cc(C(F)(F)F)c1
InChIInChI=1S/C36H45F3N8O/c1-22-12-26(14-29(13-22)36(37,38)39)20-46(34-40-16-28(17-41-34)33(48)44(6)7)21-27-15-30-23(2)43-47(35(3,4)5)32(30)42-31(27)45(18-24-8-9-24)19-25-10-11-25/h12-17,24-25H,8-11,18-21H2,1-7H3
InChIKeySUZLEWLVJFDKOT-UHFFFAOYSA-N
XLogP7.15
TPSA83.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.81
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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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-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-N,N-dimethylpyrimidine-5-carboxamide?
The IUPAC name of 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-N,N-dimethylpyrimidine-5-carboxamide (CID 118642744) is 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-N,N-dimethylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-N,N-dimethylpyrimidine-5-carboxamide?
The canonical SMILES for 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-N,N-dimethylpyrimidine-5-carboxamide is Cc1cc(CN(Cc2cc3c(C)nn(C(C)(C)C)c3nc2N(CC2CC2)CC2CC2)c2ncc(C(=O)N(C)C)cn2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-N,N-dimethylpyrimidine-5-carboxamide?
The InChIKey is SUZLEWLVJFDKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45F3N8O/c1-22-12-26(14-29(13-22)36(37,38)39)20-46(34-40-16-28(17-41-34)33(48)44(6)7)21-27-15-30-23(2)43-47(35(3,4)5)32(30)42-31(27)45(18-24-8-9-24)19-25-10-11-25/h12-17,24-25H,8-11,18-21H2,1-7H3.
What are the key properties of 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-N,N-dimethylpyrimidine-5-carboxamide?
2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-N,N-dimethylpyrimidine-5-carboxamide has a molecular weight of 662.81 g/mol, XLogP of 7.15, 11 rotatable bonds, 0 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-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-N,N-dimethylpyrimidine-5-carboxamide is sourced from PubChem (CID 118642744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).