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-ethylpyrimidine-5-carboxylic acid

C36H41F6N7O2 — CID 89480483

IUPAC2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-4-ethylpyrimidine-5-carboxylic acid
SMILESCCc1nc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2cc3c(C)nn(C(C)(C)C)c3nc2N(CC2CC2)CC2CC2)ncc1C(=O)O
InChIInChI=1S/C36H41F6N7O2/c1-6-29-28(32(50)51)15-43-33(44-29)48(18-23-11-25(35(37,38)39)14-26(12-23)36(40,41)42)19-24-13-27-20(2)46-49(34(3,4)5)31(27)45-30(24)47(16-21-7-8-21)17-22-9-10-22/h11-15,21-22H,6-10,16-19H2,1-5H3,(H,50,51)
InChIKeyBOAGLXRHMMJTSN-UHFFFAOYSA-N
MW717.76 g/mol
LogP8.42
Rot. Bonds12

About 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-ethylpyrimidine-5-carboxylic acid

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-ethylpyrimidine-5-carboxylic acid (PubChem CID 89480483) has the molecular formula C36H41F6N7O2 and a molecular weight of 717.76 g/mol. Its IUPAC name is 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-ethylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-4-ethylpyrimidine-5-carboxylic acid
PubChem CID89480483
Molecular FormulaC36H41F6N7O2
Molecular Weight717.76 g/mol
Exact Mass717.32
IUPAC Name2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-4-ethylpyrimidine-5-carboxylic acid
SMILESCCc1nc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2cc3c(C)nn(C(C)(C)C)c3nc2N(CC2CC2)CC2CC2)ncc1C(=O)O
InChIInChI=1S/C36H41F6N7O2/c1-6-29-28(32(50)51)15-43-33(44-29)48(18-23-11-25(35(37,38)39)14-26(12-23)36(40,41)42)19-24-13-27-20(2)46-49(34(3,4)5)31(27)45-30(24)47(16-21-7-8-21)17-22-9-10-22/h11-15,21-22H,6-10,16-19H2,1-5H3,(H,50,51)
InChIKeyBOAGLXRHMMJTSN-UHFFFAOYSA-N
XLogP8.42
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.76
LogP ≤ 58.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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-ethylpyrimidine-5-carboxylic acid 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-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-4-ethylpyrimidine-5-carboxylic acid?
The IUPAC name of 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-ethylpyrimidine-5-carboxylic acid (CID 89480483) is 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-ethylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 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-ethylpyrimidine-5-carboxylic acid?
The canonical SMILES for 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-ethylpyrimidine-5-carboxylic acid is CCc1nc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2cc3c(C)nn(C(C)(C)C)c3nc2N(CC2CC2)CC2CC2)ncc1C(=O)O.
What is the InChIKey of 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-ethylpyrimidine-5-carboxylic acid?
The InChIKey is BOAGLXRHMMJTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41F6N7O2/c1-6-29-28(32(50)51)15-43-33(44-29)48(18-23-11-25(35(37,38)39)14-26(12-23)36(40,41)42)19-24-13-27-20(2)46-49(34(3,4)5)31(27)45-30(24)47(16-21-7-8-21)17-22-9-10-22/h11-15,21-22H,6-10,16-19H2,1-5H3,(H,50,51).
What are the key properties of 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-ethylpyrimidine-5-carboxylic acid?
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-ethylpyrimidine-5-carboxylic acid has a molecular weight of 717.76 g/mol, XLogP of 8.42, 12 rotatable bonds, 1 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-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-4-ethylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 89480483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).