1-[4-[6-tert-butyl-1-methyl-3-(methylamino)pyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]urea

C33H41F3N8O2 — CID 143593570

IUPAC1-[4-[6-tert-butyl-1-methyl-3-(methylamino)pyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]urea
SMILESCNc1nn(C)c2nc(C(C)(C)C)cc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4OCCN4CCN(C)CC4)cc3)c12
InChIInChI=1S/C33H41F3N8O2/c1-32(2,3)27-20-24(28-29(37-4)41-43(6)30(28)40-27)21-7-10-23(11-8-21)38-31(45)39-25-19-22(33(34,35)36)9-12-26(25)46-18-17-44-15-13-42(5)14-16-44/h7-12,19-20H,13-18H2,1-6H3,(H,37,41)(H2,38,39,45)
InChIKeyFRFMGCNIXRPRFT-UHFFFAOYSA-N
MW638.74 g/mol
LogP6.26
Rot. Bonds8

About 1-[4-[6-tert-butyl-1-methyl-3-(methylamino)pyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]urea

1-[4-[6-tert-butyl-1-methyl-3-(methylamino)pyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]urea (PubChem CID 143593570) has the molecular formula C33H41F3N8O2 and a molecular weight of 638.74 g/mol. Its IUPAC name is 1-[4-[6-tert-butyl-1-methyl-3-(methylamino)pyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[6-tert-butyl-1-methyl-3-(methylamino)pyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]urea
PubChem CID143593570
Molecular FormulaC33H41F3N8O2
Molecular Weight638.74 g/mol
Exact Mass638.33
IUPAC Name1-[4-[6-tert-butyl-1-methyl-3-(methylamino)pyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]urea
SMILESCNc1nn(C)c2nc(C(C)(C)C)cc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4OCCN4CCN(C)CC4)cc3)c12
InChIInChI=1S/C33H41F3N8O2/c1-32(2,3)27-20-24(28-29(37-4)41-43(6)30(28)40-27)21-7-10-23(11-8-21)38-31(45)39-25-19-22(33(34,35)36)9-12-26(25)46-18-17-44-15-13-42(5)14-16-44/h7-12,19-20H,13-18H2,1-6H3,(H,37,41)(H2,38,39,45)
InChIKeyFRFMGCNIXRPRFT-UHFFFAOYSA-N
XLogP6.26
TPSA99.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.74
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[4-[6-tert-butyl-1-methyl-3-(methylamino)pyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-tert-butyl-1-methyl-3-(methylamino)pyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[6-tert-butyl-1-methyl-3-(methylamino)pyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]urea (CID 143593570) is 1-[4-[6-tert-butyl-1-methyl-3-(methylamino)pyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[6-tert-butyl-1-methyl-3-(methylamino)pyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[6-tert-butyl-1-methyl-3-(methylamino)pyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]urea is CNc1nn(C)c2nc(C(C)(C)C)cc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4OCCN4CCN(C)CC4)cc3)c12.
What is the InChIKey of 1-[4-[6-tert-butyl-1-methyl-3-(methylamino)pyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]urea?
The InChIKey is FRFMGCNIXRPRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41F3N8O2/c1-32(2,3)27-20-24(28-29(37-4)41-43(6)30(28)40-27)21-7-10-23(11-8-21)38-31(45)39-25-19-22(33(34,35)36)9-12-26(25)46-18-17-44-15-13-42(5)14-16-44/h7-12,19-20H,13-18H2,1-6H3,(H,37,41)(H2,38,39,45).
What are the key properties of 1-[4-[6-tert-butyl-1-methyl-3-(methylamino)pyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]urea?
1-[4-[6-tert-butyl-1-methyl-3-(methylamino)pyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]urea has a molecular weight of 638.74 g/mol, XLogP of 6.26, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-tert-butyl-1-methyl-3-(methylamino)pyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 143593570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).