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

C32H38F3N7O2 — CID 24797719

IUPAC1-[4-(6-tert-butyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]urea
SMILESCN1CCN(CCOc2ccc(C(F)(F)F)cc2NC(=O)Nc2ccc(-c3cc(C(C)(C)C)nc4c3cnn4C)cc2)CC1
InChIInChI=1S/C32H38F3N7O2/c1-31(2,3)28-19-24(25-20-36-41(5)29(25)39-28)21-6-9-23(10-7-21)37-30(43)38-26-18-22(32(33,34)35)8-11-27(26)44-17-16-42-14-12-40(4)13-15-42/h6-11,18-20H,12-17H2,1-5H3,(H2,37,38,43)
InChIKeyLRHUSNHWNZSIBT-UHFFFAOYSA-N
MW609.70 g/mol
LogP6.22
Rot. Bonds7

About 1-[4-(6-tert-butyl-1-methylpyrazolo[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-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]urea (PubChem CID 24797719) has the molecular formula C32H38F3N7O2 and a molecular weight of 609.70 g/mol. Its IUPAC name is 1-[4-(6-tert-butyl-1-methylpyrazolo[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-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]urea
PubChem CID24797719
Molecular FormulaC32H38F3N7O2
Molecular Weight609.70 g/mol
Exact Mass609.30
IUPAC Name1-[4-(6-tert-butyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]urea
SMILESCN1CCN(CCOc2ccc(C(F)(F)F)cc2NC(=O)Nc2ccc(-c3cc(C(C)(C)C)nc4c3cnn4C)cc2)CC1
InChIInChI=1S/C32H38F3N7O2/c1-31(2,3)28-19-24(25-20-36-41(5)29(25)39-28)21-6-9-23(10-7-21)37-30(43)38-26-18-22(32(33,34)35)8-11-27(26)44-17-16-42-14-12-40(4)13-15-42/h6-11,18-20H,12-17H2,1-5H3,(H2,37,38,43)
InChIKeyLRHUSNHWNZSIBT-UHFFFAOYSA-N
XLogP6.22
TPSA87.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.70
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-(6-tert-butyl-1-methylpyrazolo[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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Related Compounds

tert-butyl (4-(4-amino-1-(2-(4-(dimethylamino)piperidin-1-yl)ethyl)-1H-pyrazolo(3,4-d)pyrimidin-3-yl)-2-methoxyphenyl)carbamate
CID 121231408
benzyl N-(4-{4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-2-methoxyphenyl)carbamate
CID 6539957
Pyrazolo[3,4-d]pyrimidine 7
CID 6539958
Pyrazolo[3,4-d]pyrimidine 12
CID 6539963
Pyrazolo[3,4-d]pyrimidine 13
CID 6539964
1-(4-(4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-ethyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl)-3-(4-(2-(dimethylamino)ethoxy)phenyl)urea
CID 45488034
TX1-85-1
CID 78243752
(2R)-4-(1-adamantyl)-N-[2-[4-[4-amino-3-[4-phenoxy-3-(prop-2-enoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl]-2-methylbutanamide
CID 78243759
US9765058, Example 2-2-10
CID 86580572
N,N,1,3-tetramethyl-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 9893282
N,1,3-trimethyl-4-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propylamino]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 10697270
4-(6-(4-(2-Morpholinoethoxy)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)pyridin-2-amine
CID 52945753

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-tert-butyl-1-methylpyrazolo[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-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]urea (CID 24797719) is 1-[4-(6-tert-butyl-1-methylpyrazolo[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-methylpyrazolo[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-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]urea is CN1CCN(CCOc2ccc(C(F)(F)F)cc2NC(=O)Nc2ccc(-c3cc(C(C)(C)C)nc4c3cnn4C)cc2)CC1.
What is the InChIKey of 1-[4-(6-tert-butyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]urea?
The InChIKey is LRHUSNHWNZSIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F3N7O2/c1-31(2,3)28-19-24(25-20-36-41(5)29(25)39-28)21-6-9-23(10-7-21)37-30(43)38-26-18-22(32(33,34)35)8-11-27(26)44-17-16-42-14-12-40(4)13-15-42/h6-11,18-20H,12-17H2,1-5H3,(H2,37,38,43).
What are the key properties of 1-[4-(6-tert-butyl-1-methylpyrazolo[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-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]urea has a molecular weight of 609.70 g/mol, XLogP of 6.22, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-tert-butyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 24797719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).