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-carboxylic acid

C35H42F3N7O2 — CID 118642749

IUPAC2-[[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-carboxylic acid
SMILESCc1cc(CN(Cc2cc3c(C)nn(C(C)(C)C)c3nc2N(CC2CC2)CC2CC2)c2ncc(C(=O)O)c(C)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C35H42F3N7O2/c1-20-11-25(13-27(12-20)35(36,37)38)18-44(33-39-15-29(32(46)47)21(2)40-33)19-26-14-28-22(3)42-45(34(4,5)6)31(28)41-30(26)43(16-23-7-8-23)17-24-9-10-24/h11-15,23-24H,7-10,16-19H2,1-6H3,(H,46,47)
InChIKeyMFIJTWCBLZVPGI-UHFFFAOYSA-N
MW649.76 g/mol
LogP7.45
Rot. Bonds11

About 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-carboxylic acid

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-carboxylic acid (PubChem CID 118642749) has the molecular formula C35H42F3N7O2 and a molecular weight of 649.76 g/mol. Its IUPAC name is 2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[[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-carboxylic acid
PubChem CID118642749
Molecular FormulaC35H42F3N7O2
Molecular Weight649.76 g/mol
Exact Mass649.34
IUPAC Name2-[[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-carboxylic acid
SMILESCc1cc(CN(Cc2cc3c(C)nn(C(C)(C)C)c3nc2N(CC2CC2)CC2CC2)c2ncc(C(=O)O)c(C)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C35H42F3N7O2/c1-20-11-25(13-27(12-20)35(36,37)38)18-44(33-39-15-29(32(46)47)21(2)40-33)19-26-14-28-22(3)42-45(34(4,5)6)31(28)41-30(26)43(16-23-7-8-23)17-24-9-10-24/h11-15,23-24H,7-10,16-19H2,1-6H3,(H,46,47)
InChIKeyMFIJTWCBLZVPGI-UHFFFAOYSA-N
XLogP7.45
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.76
LogP ≤ 57.45
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-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-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-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-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-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylic acid (CID 118642749) is 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-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-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-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-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylic acid is Cc1cc(CN(Cc2cc3c(C)nn(C(C)(C)C)c3nc2N(CC2CC2)CC2CC2)c2ncc(C(=O)O)c(C)n2)cc(C(F)(F)F)c1.
What is the InChIKey of 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-carboxylic acid?
The InChIKey is MFIJTWCBLZVPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42F3N7O2/c1-20-11-25(13-27(12-20)35(36,37)38)18-44(33-39-15-29(32(46)47)21(2)40-33)19-26-14-28-22(3)42-45(34(4,5)6)31(28)41-30(26)43(16-23-7-8-23)17-24-9-10-24/h11-15,23-24H,7-10,16-19H2,1-6H3,(H,46,47).
What are the key properties of 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-carboxylic acid?
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-carboxylic acid has a molecular weight of 649.76 g/mol, XLogP of 7.45, 11 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-methyl-5-(trifluoromethyl)phenyl]methyl]amino]-4-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 118642749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).