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

C37H44F6N8O — CID 71539516

IUPACN-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-methylpropanamide
SMILESCc1nn(C(C)(C)C)c2nc(N(CC3CC3)CC3CC3)c(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ncc(NC(=O)C(C)C)cn3)cc12
InChIInChI=1S/C37H44F6N8O/c1-21(2)33(52)46-29-15-44-34(45-16-29)50(19-25-11-27(36(38,39)40)14-28(12-25)37(41,42)43)20-26-13-30-22(3)48-51(35(4,5)6)32(30)47-31(26)49(17-23-7-8-23)18-24-9-10-24/h11-16,21,23-24H,7-10,17-20H2,1-6H3,(H,46,52)
InChIKeySUIVDHPMVHDPTR-UHFFFAOYSA-N
MW730.80 g/mol
LogP8.75
Rot. Bonds12

About N-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-methylpropanamide

N-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-methylpropanamide (PubChem CID 71539516) has the molecular formula C37H44F6N8O and a molecular weight of 730.80 g/mol. Its IUPAC name is N-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-methylpropanamide
PubChem CID71539516
Molecular FormulaC37H44F6N8O
Molecular Weight730.80 g/mol
Exact Mass730.35
IUPAC NameN-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-methylpropanamide
SMILESCc1nn(C(C)(C)C)c2nc(N(CC3CC3)CC3CC3)c(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ncc(NC(=O)C(C)C)cn3)cc12
InChIInChI=1S/C37H44F6N8O/c1-21(2)33(52)46-29-15-44-34(45-16-29)50(19-25-11-27(36(38,39)40)14-28(12-25)37(41,42)43)20-26-13-30-22(3)48-51(35(4,5)6)32(30)47-31(26)49(17-23-7-8-23)18-24-9-10-24/h11-16,21,23-24H,7-10,17-20H2,1-6H3,(H,46,52)
InChIKeySUIVDHPMVHDPTR-UHFFFAOYSA-N
XLogP8.75
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.80
LogP ≤ 58.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-methylpropanamide?
The IUPAC name of N-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-methylpropanamide (CID 71539516) is N-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-methylpropanamide.
What is the SMILES notation for N-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-methylpropanamide?
The canonical SMILES for N-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-methylpropanamide is Cc1nn(C(C)(C)C)c2nc(N(CC3CC3)CC3CC3)c(CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ncc(NC(=O)C(C)C)cn3)cc12.
What is the InChIKey of N-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-methylpropanamide?
The InChIKey is SUIVDHPMVHDPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44F6N8O/c1-21(2)33(52)46-29-15-44-34(45-16-29)50(19-25-11-27(36(38,39)40)14-28(12-25)37(41,42)43)20-26-13-30-22(3)48-51(35(4,5)6)32(30)47-31(26)49(17-23-7-8-23)18-24-9-10-24/h11-16,21,23-24H,7-10,17-20H2,1-6H3,(H,46,52).
What are the key properties of N-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-methylpropanamide?
N-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-methylpropanamide has a molecular weight of 730.80 g/mol, XLogP of 8.75, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-[bis(cyclopropylmethyl)amino]-1-tert-butyl-3-methylpyrazolo[5,4-b]pyridin-5-yl]methyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-methylpropanamide is sourced from PubChem (CID 71539516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).