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

C36H38F6N8O — CID 71539568

IUPAC5-[[[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
SMILESCc1nn(C(C)(C)C)c2nc(N(CC3CC3)CC3CC3)c(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ncc(-c4ccon4)cn3)cc12
InChIInChI=1S/C36H38F6N8O/c1-21-29-13-25(31(45-32(29)50(46-21)34(2,3)4)48(17-22-5-6-22)18-23-7-8-23)20-49(33-43-15-26(16-44-33)30-9-10-51-47-30)19-24-11-27(35(37,38)39)14-28(12-24)36(40,41)42/h9-16,22-23H,5-8,17-20H2,1-4H3
InChIKeyDPGBFGOWSGMFCB-UHFFFAOYSA-N
MW712.74 g/mol
LogP8.81
Rot. Bonds11

About 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

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 (PubChem CID 71539568) has the molecular formula C36H38F6N8O and a molecular weight of 712.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[[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
PubChem CID71539568
Molecular FormulaC36H38F6N8O
Molecular Weight712.74 g/mol
Exact Mass712.31
IUPAC Name5-[[[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
SMILESCc1nn(C(C)(C)C)c2nc(N(CC3CC3)CC3CC3)c(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ncc(-c4ccon4)cn3)cc12
InChIInChI=1S/C36H38F6N8O/c1-21-29-13-25(31(45-32(29)50(46-21)34(2,3)4)48(17-22-5-6-22)18-23-7-8-23)20-49(33-43-15-26(16-44-33)30-9-10-51-47-30)19-24-11-27(35(37,38)39)14-28(12-24)36(40,41)42/h9-16,22-23H,5-8,17-20H2,1-4H3
InChIKeyDPGBFGOWSGMFCB-UHFFFAOYSA-N
XLogP8.81
TPSA89.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.74
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nn(C(C)(C)C)c2nc(N(CC3CC3)CC3CC3)c(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ncc(-c4ccon4)cn3)cc12.
What is the InChIKey of 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?
The InChIKey is DPGBFGOWSGMFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38F6N8O/c1-21-29-13-25(31(45-32(29)50(46-21)34(2,3)4)48(17-22-5-6-22)18-23-7-8-23)20-49(33-43-15-26(16-44-33)30-9-10-51-47-30)19-24-11-27(35(37,38)39)14-28(12-24)36(40,41)42/h9-16,22-23H,5-8,17-20H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 712.74 g/mol, XLogP of 8.81, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71539568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).