3-[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]-1,3-oxazolidin-2-one

C36H43F3N8O2 — CID 118642743

IUPAC3-[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]-1,3-oxazolidin-2-one
SMILESCc1cc(CN(Cc2cc3c(C)nn(C(C)(C)C)c3nc2N(CC2CC2)CC2CC2)c2ncc(N3CCOC3=O)cn2)cc(C(F)(F)F)c1
InChIInChI=1S/C36H43F3N8O2/c1-22-12-26(14-28(13-22)36(37,38)39)20-45(33-40-16-29(17-41-33)46-10-11-49-34(46)48)21-27-15-30-23(2)43-47(35(3,4)5)32(30)42-31(27)44(18-24-6-7-24)19-25-8-9-25/h12-17,24-25H,6-11,18-21H2,1-5H3
InChIKeyPGPOYHCNOUHTOR-UHFFFAOYSA-N
MW676.79 g/mol
LogP7.40
Rot. Bonds11

About 3-[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]-1,3-oxazolidin-2-one

3-[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]-1,3-oxazolidin-2-one (PubChem CID 118642743) has the molecular formula C36H43F3N8O2 and a molecular weight of 676.79 g/mol. Its IUPAC name is 3-[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]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[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]-1,3-oxazolidin-2-one
PubChem CID118642743
Molecular FormulaC36H43F3N8O2
Molecular Weight676.79 g/mol
Exact Mass676.35
IUPAC Name3-[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]-1,3-oxazolidin-2-one
SMILESCc1cc(CN(Cc2cc3c(C)nn(C(C)(C)C)c3nc2N(CC2CC2)CC2CC2)c2ncc(N3CCOC3=O)cn2)cc(C(F)(F)F)c1
InChIInChI=1S/C36H43F3N8O2/c1-22-12-26(14-28(13-22)36(37,38)39)20-45(33-40-16-29(17-41-33)46-10-11-49-34(46)48)21-27-15-30-23(2)43-47(35(3,4)5)32(30)42-31(27)44(18-24-6-7-24)19-25-8-9-25/h12-17,24-25H,6-11,18-21H2,1-5H3
InChIKeyPGPOYHCNOUHTOR-UHFFFAOYSA-N
XLogP7.40
TPSA92.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.79
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-[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]-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[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]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[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]-1,3-oxazolidin-2-one (CID 118642743) is 3-[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]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[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]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[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]-1,3-oxazolidin-2-one is Cc1cc(CN(Cc2cc3c(C)nn(C(C)(C)C)c3nc2N(CC2CC2)CC2CC2)c2ncc(N3CCOC3=O)cn2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[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]-1,3-oxazolidin-2-one?
The InChIKey is PGPOYHCNOUHTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43F3N8O2/c1-22-12-26(14-28(13-22)36(37,38)39)20-45(33-40-16-29(17-41-33)46-10-11-49-34(46)48)21-27-15-30-23(2)43-47(35(3,4)5)32(30)42-31(27)44(18-24-6-7-24)19-25-8-9-25/h12-17,24-25H,6-11,18-21H2,1-5H3.
What are the key properties of 3-[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]-1,3-oxazolidin-2-one?
3-[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]-1,3-oxazolidin-2-one has a molecular weight of 676.79 g/mol, XLogP of 7.40, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[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]-1,3-oxazolidin-2-one is sourced from PubChem (CID 118642743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).