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

C37H46F3N7O2 — CID 118642748

IUPACethyl 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N(Cc2cc(C)cc(C(F)(F)F)c2)Cc2cc3c(C)nn(C(C)(C)C)c3nc2N(CC2CC2)CC2CC2)nc1C
InChIInChI=1S/C37H46F3N7O2/c1-8-49-34(48)31-17-41-35(42-23(31)3)46(20-27-13-22(2)14-29(15-27)37(38,39)40)21-28-16-30-24(4)44-47(36(5,6)7)33(30)43-32(28)45(18-25-9-10-25)19-26-11-12-26/h13-17,25-26H,8-12,18-21H2,1-7H3
InChIKeyMGFRFZQWEFVKDZ-UHFFFAOYSA-N
MW677.82 g/mol
LogP7.93
Rot. Bonds12

About ethyl 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(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-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylate (PubChem CID 118642748) has the molecular formula C37H46F3N7O2 and a molecular weight of 677.82 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-methyl-5-(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-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylate
PubChem CID118642748
Molecular FormulaC37H46F3N7O2
Molecular Weight677.82 g/mol
Exact Mass677.37
IUPAC Nameethyl 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(N(Cc2cc(C)cc(C(F)(F)F)c2)Cc2cc3c(C)nn(C(C)(C)C)c3nc2N(CC2CC2)CC2CC2)nc1C
InChIInChI=1S/C37H46F3N7O2/c1-8-49-34(48)31-17-41-35(42-23(31)3)46(20-27-13-22(2)14-29(15-27)37(38,39)40)21-28-16-30-24(4)44-47(36(5,6)7)33(30)43-32(28)45(18-25-9-10-25)19-26-11-12-26/h13-17,25-26H,8-12,18-21H2,1-7H3
InChIKeyMGFRFZQWEFVKDZ-UHFFFAOYSA-N
XLogP7.93
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.82
LogP ≤ 57.93
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-methyl-5-(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-methyl-5-(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-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylate (CID 118642748) is ethyl 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(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-methyl-5-(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-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(N(Cc2cc(C)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-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylate?
The InChIKey is MGFRFZQWEFVKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46F3N7O2/c1-8-49-34(48)31-17-41-35(42-23(31)3)46(20-27-13-22(2)14-29(15-27)37(38,39)40)21-28-16-30-24(4)44-47(36(5,6)7)33(30)43-32(28)45(18-25-9-10-25)19-26-11-12-26/h13-17,25-26H,8-12,18-21H2,1-7H3.
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-methyl-5-(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-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylate has a molecular weight of 677.82 g/mol, XLogP of 7.93, 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-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 118642748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).