1-[4-(6-tert-butyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[4-(diethylaminomethyl)-3-(trifluoromethyl)phenyl]urea;1-[4-(6-tert-butyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[3-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea;1-[4-(6-tert-butyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea

C91H111F3N20O4 — CID 161042333

IUPAC1-[4-(6-tert-butyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[4-(diethylaminomethyl)-3-(trifluoromethyl)phenyl]urea;1-[4-(6-tert-butyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[3-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea;1-[4-(6-tert-butyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea
SMILESCCN(CC)Cc1ccc(NC(=O)Nc2ccc(-c3cc(C(C)(C)C)nc4c3cnn4C)cc2)cc1C(F)(F)F.CN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4cc(C(C)(C)C)nc5c4cnn5C)cc3)cc2)CC1.COc1cc(NC(=O)Nc2ccc(-c3cc(C(C)(C)C)nc4c3cnn4C)cc2)ccc1CN1CCN(C)CC1
InChIInChI=1S/C31H39N7O2.C30H35F3N6O.C30H37N7O/c1-31(2,3)28-18-25(26-19-32-37(5)29(26)35-28)21-7-10-23(11-8-21)33-30(39)34-24-12-9-22(27(17-24)40-6)20-38-15-13-36(4)14-16-38;1-7-39(8-2)18-20-11-14-22(15-25(20)30(31,32)33)36-28(40)35-21-12-9-19(10-13-21)23-16-26(29(3,4)5)37-27-24(23)17-34-38(27)6;1-30(2,3)27-18-25(26-19-31-36(5)28(26)34-27)22-8-12-24(13-9-22)33-29(38)32-23-10-6-21(7-11-23)20-37-16-14-35(4)15-17-37/h7-12,17-19H,13-16,20H2,1-6H3,(H2,33,34,39);9-17H,7-8,18H2,1-6H3,(H2,35,36,40);6-13,18-19H,14-17,20H2,1-5H3,(H2,32,33,38)
InChIKeyUBAUOGUDRGVKHQ-UHFFFAOYSA-N
MW1606.02 g/mol
LogP18.09
Rot. Bonds18

About 1-[4-(6-tert-butyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[4-(diethylaminomethyl)-3-(trifluoromethyl)phenyl]urea;1-[4-(6-tert-butyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[3-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea;1-[4-(6-tert-butyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea

1-[4-(6-tert-butyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[4-(diethylaminomethyl)-3-(trifluoromethyl)phenyl]urea;1-[4-(6-tert-butyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[3-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea;1-[4-(6-tert-butyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea (PubChem CID 161042333) has the molecular formula C91H111F3N20O4 and a molecular weight of 1606.02 g/mol. Its IUPAC name is 1-[4-(6-tert-butyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[4-(diethylaminomethyl)-3-(trifluoromethyl)phenyl]urea;1-[4-(6-tert-butyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[3-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea;1-[4-(6-tert-butyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea.

Molecular Properties

Compound Name1-[4-(6-tert-butyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[4-(diethylaminomethyl)-3-(trifluoromethyl)phenyl]urea;1-[4-(6-tert-butyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[3-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea;1-[4-(6-tert-butyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea
PubChem CID161042333
Molecular FormulaC91H111F3N20O4
Molecular Weight1606.02 g/mol
Exact Mass1604.90
IUPAC Name1-[4-(6-tert-butyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[4-(diethylaminomethyl)-3-(trifluoromethyl)phenyl]urea;1-[4-(6-tert-butyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[3-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea;1-[4-(6-tert-butyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea
SMILESCCN(CC)Cc1ccc(NC(=O)Nc2ccc(-c3cc(C(C)(C)C)nc4c3cnn4C)cc2)cc1C(F)(F)F.CN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4cc(C(C)(C)C)nc5c4cnn5C)cc3)cc2)CC1.COc1cc(NC(=O)Nc2ccc(-c3cc(C(C)(C)C)nc4c3cnn4C)cc2)ccc1CN1CCN(C)CC1
InChIInChI=1S/C31H39N7O2.C30H35F3N6O.C30H37N7O/c1-31(2,3)28-18-25(26-19-32-37(5)29(26)35-28)21-7-10-23(11-8-21)33-30(39)34-24-12-9-22(27(17-24)40-6)20-38-15-13-36(4)14-16-38;1-7-39(8-2)18-20-11-14-22(15-25(20)30(31,32)33)36-28(40)35-21-12-9-19(10-13-21)23-16-26(29(3,4)5)37-27-24(23)17-34-38(27)6;1-30(2,3)27-18-25(26-19-31-36(5)28(26)34-27)22-8-12-24(13-9-22)33-29(38)32-23-10-6-21(7-11-23)20-37-16-14-35(4)15-17-37/h7-12,17-19H,13-16,20H2,1-6H3,(H2,33,34,39);9-17H,7-8,18H2,1-6H3,(H2,35,36,40);6-13,18-19H,14-17,20H2,1-5H3,(H2,32,33,38)
InChIKeyUBAUOGUDRGVKHQ-UHFFFAOYSA-N
XLogP18.09
TPSA240.95 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001606.02
LogP ≤ 518.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Analyze 1-[4-(6-tert-butyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[4-(diethylaminomethyl)-3-(trifluoromethyl)phenyl]urea;1-[4-(6-tert-butyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[3-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea;1-[4-(6-tert-butyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea with MolForge

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Related Compounds

3-(4-fluoro-3-methoxyphenyl)-7-(2-methyl-4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 46879520
3-(4-fluoro-3-methoxyphenyl)-7-[2-methyl-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 59177974
7-(4-((1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-methylphenyl)-3-(4-fluoro-3-methoxyphenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine
CID 66877730
3-(4-Fluoro-3-methoxyphenyl)-7-[2-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 75223651
7-[4-(2,5-Diazabicyclo[2.2.1]heptan-2-yl)-2-methylphenyl]-3-(4-fluoro-3-methoxyphenyl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 77161795
1-[N-[[3-tert-butyl-1-(3-cyano-4-fluorophenyl)pyrazol-5-yl]carbamoyl]-2-fluoro-4-methyl-5-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]oxyanilino]-3-[3-tert-butyl-1-(3-cyano-4-methylphenyl)pyrazol-5-yl]-1-[2-fluoro-4-methyl-5-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]urea
CID 88849152
1-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3-(1-phenylpropyl)imidazolidin-2-one;1-(3-methoxy-4-pyridin-4-ylphenyl)-3-(pyridin-4-ylmethyl)imidazolidin-2-one;4-[2-methoxy-4-[3-[[2-(trifluoromethyl)phenyl]methyl]imidazol-3-ium-1-yl]phenyl]pyridine
CID 118239117
N-[3-(difluoromethyl)phenyl]-3-[[11-[3-(2-fluoroethoxy)-4-methylanilino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine
CID 123194403
N-[2-[3-[(6-methoxy-2-pyridinyl)carbamoyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]-4-pyridinyl]-1-[2-methyl-6-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]-4-pyridinyl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-3-carboxamide
CID 123473923
1-[4-[3-Amino-7-[4-[[4-[3-amino-7-[4-[[4-(3-aminotriazolo[1,5-a]pyridin-4-yl)phenyl]carbamoylamino]-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]phenyl]-3-(3-methoxyphenyl)urea
CID 123739525
N-(6-methylpyridazin-3-yl)-5-[2-(trifluoromethoxy)phenyl]-1-[5-[[5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-1-ium-3-carboxamide
CID 123754534
4-[4-[5-[2-[4-Fluoro-2-[1-(4-fluorophenyl)-1-[2-[4-(6-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]ethoxy]phenyl]propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
CID 124036207

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-tert-butyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[4-(diethylaminomethyl)-3-(trifluoromethyl)phenyl]urea;1-[4-(6-tert-butyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[3-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea;1-[4-(6-tert-butyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea?
The IUPAC name of 1-[4-(6-tert-butyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[4-(diethylaminomethyl)-3-(trifluoromethyl)phenyl]urea;1-[4-(6-tert-butyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[3-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea;1-[4-(6-tert-butyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea (CID 161042333) is 1-[4-(6-tert-butyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[4-(diethylaminomethyl)-3-(trifluoromethyl)phenyl]urea;1-[4-(6-tert-butyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[3-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea;1-[4-(6-tert-butyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea.
What is the SMILES notation for 1-[4-(6-tert-butyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[4-(diethylaminomethyl)-3-(trifluoromethyl)phenyl]urea;1-[4-(6-tert-butyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[3-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea;1-[4-(6-tert-butyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea?
The canonical SMILES for 1-[4-(6-tert-butyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[4-(diethylaminomethyl)-3-(trifluoromethyl)phenyl]urea;1-[4-(6-tert-butyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[3-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea;1-[4-(6-tert-butyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea is CCN(CC)Cc1ccc(NC(=O)Nc2ccc(-c3cc(C(C)(C)C)nc4c3cnn4C)cc2)cc1C(F)(F)F.CN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4cc(C(C)(C)C)nc5c4cnn5C)cc3)cc2)CC1.COc1cc(NC(=O)Nc2ccc(-c3cc(C(C)(C)C)nc4c3cnn4C)cc2)ccc1CN1CCN(C)CC1.
What is the InChIKey of 1-[4-(6-tert-butyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[4-(diethylaminomethyl)-3-(trifluoromethyl)phenyl]urea;1-[4-(6-tert-butyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[3-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea;1-[4-(6-tert-butyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea?
The InChIKey is UBAUOGUDRGVKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N7O2.C30H35F3N6O.C30H37N7O/c1-31(2,3)28-18-25(26-19-32-37(5)29(26)35-28)21-7-10-23(11-8-21)33-30(39)34-24-12-9-22(27(17-24)40-6)20-38-15-13-36(4)14-16-38;1-7-39(8-2)18-20-11-14-22(15-25(20)30(31,32)33)36-28(40)35-21-12-9-19(10-13-21)23-16-26(29(3,4)5)37-27-24(23)17-34-38(27)6;1-30(2,3)27-18-25(26-19-31-36(5)28(26)34-27)22-8-12-24(13-9-22)33-29(38)32-23-10-6-21(7-11-23)20-37-16-14-35(4)15-17-37/h7-12,17-19H,13-16,20H2,1-6H3,(H2,33,34,39);9-17H,7-8,18H2,1-6H3,(H2,35,36,40);6-13,18-19H,14-17,20H2,1-5H3,(H2,32,33,38).
What are the key properties of 1-[4-(6-tert-butyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[4-(diethylaminomethyl)-3-(trifluoromethyl)phenyl]urea;1-[4-(6-tert-butyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[3-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea;1-[4-(6-tert-butyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea?
1-[4-(6-tert-butyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[4-(diethylaminomethyl)-3-(trifluoromethyl)phenyl]urea;1-[4-(6-tert-butyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[3-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea;1-[4-(6-tert-butyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea has a molecular weight of 1606.02 g/mol, XLogP of 18.09, 18 rotatable bonds, 6 hydrogen bond donors, and 18 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-[4-(diethylaminomethyl)-3-(trifluoromethyl)phenyl]urea;1-[4-(6-tert-butyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[3-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea;1-[4-(6-tert-butyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea is sourced from PubChem (CID 161042333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).