ethyl 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-methylpyrimidine-5-carboxylate

C37H43F6N7O2 — CID 71539683

IUPACethyl 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-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2cc3c(C)nn(C(C)(C)C)c3nc2N(CC2CC2)CC2CC2)nc1C
InChIInChI=1S/C37H43F6N7O2/c1-7-52-33(51)30-16-44-34(45-21(30)2)49(19-25-12-27(36(38,39)40)15-28(13-25)37(41,42)43)20-26-14-29-22(3)47-50(35(4,5)6)32(29)46-31(26)48(17-23-8-9-23)18-24-10-11-24/h12-16,23-24H,7-11,17-20H2,1-6H3
InChIKeyVKKOLUVFLBZUIU-UHFFFAOYSA-N
MW731.79 g/mol
LogP8.64
Rot. Bonds12

About ethyl 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-methylpyrimidine-5-carboxylate

ethyl 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-methylpyrimidine-5-carboxylate (PubChem CID 71539683) has the molecular formula C37H43F6N7O2 and a molecular weight of 731.79 g/mol. Its IUPAC name is ethyl 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-methylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 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-methylpyrimidine-5-carboxylate
PubChem CID71539683
Molecular FormulaC37H43F6N7O2
Molecular Weight731.79 g/mol
Exact Mass731.34
IUPAC Nameethyl 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-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2cc3c(C)nn(C(C)(C)C)c3nc2N(CC2CC2)CC2CC2)nc1C
InChIInChI=1S/C37H43F6N7O2/c1-7-52-33(51)30-16-44-34(45-21(30)2)49(19-25-12-27(36(38,39)40)15-28(13-25)37(41,42)43)20-26-14-29-22(3)47-50(35(4,5)6)32(29)46-31(26)48(17-23-8-9-23)18-24-10-11-24/h12-16,23-24H,7-11,17-20H2,1-6H3
InChIKeyVKKOLUVFLBZUIU-UHFFFAOYSA-N
XLogP8.64
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.79
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 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-methylpyrimidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 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-methylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 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-methylpyrimidine-5-carboxylate (CID 71539683) is ethyl 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-methylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 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-methylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 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-methylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2cc3c(C)nn(C(C)(C)C)c3nc2N(CC2CC2)CC2CC2)nc1C.
What is the InChIKey of ethyl 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-methylpyrimidine-5-carboxylate?
The InChIKey is VKKOLUVFLBZUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43F6N7O2/c1-7-52-33(51)30-16-44-34(45-21(30)2)49(19-25-12-27(36(38,39)40)15-28(13-25)37(41,42)43)20-26-14-29-22(3)47-50(35(4,5)6)32(29)46-31(26)48(17-23-8-9-23)18-24-10-11-24/h12-16,23-24H,7-11,17-20H2,1-6H3.
What are the key properties of ethyl 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-methylpyrimidine-5-carboxylate?
ethyl 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-methylpyrimidine-5-carboxylate has a molecular weight of 731.79 g/mol, XLogP of 8.64, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 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-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 71539683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).