1-[4-(3-amino-6-cyclopropyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[3-(diethylaminomethyl)-5-(trifluoromethyl)phenyl]urea;1-[4-(3-amino-6-cyclopropyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]urea;1-[4-(3-amino-6-cyclopropyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea

C86H93F9N22O3 — CID 158750527

IUPAC1-[4-(3-amino-6-cyclopropyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[3-(diethylaminomethyl)-5-(trifluoromethyl)phenyl]urea;1-[4-(3-amino-6-cyclopropyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]urea;1-[4-(3-amino-6-cyclopropyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
SMILESCCN(CC)Cc1cc(NC(=O)Nc2ccc(-c3cc(C4CC4)nc4c3c(N)nn4C)cc2)cc(C(F)(F)F)c1.CN(C)Cc1cc(NC(=O)Nc2ccc(-c3cc(C4CC4)nc4c3c(N)nn4C)cc2)cc(C(F)(F)F)c1.CN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4cc(C5CC5)nc5c4c(N)nn5C)cc3)cc2C(F)(F)F)CC1
InChIInChI=1S/C30H33F3N8O.C29H32F3N7O.C27H28F3N7O/c1-39-11-13-41(14-12-39)17-20-7-10-22(15-24(20)30(31,32)33)36-29(42)35-21-8-5-18(6-9-21)23-16-25(19-3-4-19)37-28-26(23)27(34)38-40(28)2;1-4-39(5-2)16-17-12-20(29(30,31)32)14-22(13-17)35-28(40)34-21-10-8-18(9-11-21)23-15-24(19-6-7-19)36-27-25(23)26(33)37-38(27)3;1-36(2)14-15-10-18(27(28,29)30)12-20(11-15)33-26(38)32-19-8-6-16(7-9-19)21-13-22(17-4-5-17)34-25-23(21)24(31)35-37(25)3/h5-10,15-16,19H,3-4,11-14,17H2,1-2H3,(H2,34,38)(H2,35,36,42);8-15,19H,4-7,16H2,1-3H3,(H2,33,37)(H2,34,35,40);6-13,17H,4-5,14H2,1-3H3,(H2,31,35)(H2,32,33,38)
InChIKeyINKNFCRXYOMBKY-UHFFFAOYSA-N
MW1653.82 g/mol
LogP17.92
Rot. Bonds20

About 1-[4-(3-amino-6-cyclopropyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[3-(diethylaminomethyl)-5-(trifluoromethyl)phenyl]urea;1-[4-(3-amino-6-cyclopropyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]urea;1-[4-(3-amino-6-cyclopropyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea

1-[4-(3-amino-6-cyclopropyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[3-(diethylaminomethyl)-5-(trifluoromethyl)phenyl]urea;1-[4-(3-amino-6-cyclopropyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]urea;1-[4-(3-amino-6-cyclopropyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (PubChem CID 158750527) has the molecular formula C86H93F9N22O3 and a molecular weight of 1653.82 g/mol. Its IUPAC name is 1-[4-(3-amino-6-cyclopropyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[3-(diethylaminomethyl)-5-(trifluoromethyl)phenyl]urea;1-[4-(3-amino-6-cyclopropyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]urea;1-[4-(3-amino-6-cyclopropyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(3-amino-6-cyclopropyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[3-(diethylaminomethyl)-5-(trifluoromethyl)phenyl]urea;1-[4-(3-amino-6-cyclopropyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]urea;1-[4-(3-amino-6-cyclopropyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
PubChem CID158750527
Molecular FormulaC86H93F9N22O3
Molecular Weight1653.82 g/mol
Exact Mass1652.77
IUPAC Name1-[4-(3-amino-6-cyclopropyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[3-(diethylaminomethyl)-5-(trifluoromethyl)phenyl]urea;1-[4-(3-amino-6-cyclopropyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]urea;1-[4-(3-amino-6-cyclopropyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
SMILESCCN(CC)Cc1cc(NC(=O)Nc2ccc(-c3cc(C4CC4)nc4c3c(N)nn4C)cc2)cc(C(F)(F)F)c1.CN(C)Cc1cc(NC(=O)Nc2ccc(-c3cc(C4CC4)nc4c3c(N)nn4C)cc2)cc(C(F)(F)F)c1.CN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4cc(C5CC5)nc5c4c(N)nn5C)cc3)cc2C(F)(F)F)CC1
InChIInChI=1S/C30H33F3N8O.C29H32F3N7O.C27H28F3N7O/c1-39-11-13-41(14-12-39)17-20-7-10-22(15-24(20)30(31,32)33)36-29(42)35-21-8-5-18(6-9-21)23-16-25(19-3-4-19)37-28-26(23)27(34)38-40(28)2;1-4-39(5-2)16-17-12-20(29(30,31)32)14-22(13-17)35-28(40)34-21-10-8-18(9-11-21)23-15-24(19-6-7-19)36-27-25(23)26(33)37-38(27)3;1-36(2)14-15-10-18(27(28,29)30)12-20(11-15)33-26(38)32-19-8-6-16(7-9-19)21-13-22(17-4-5-17)34-25-23(21)24(31)35-37(25)3/h5-10,15-16,19H,3-4,11-14,17H2,1-2H3,(H2,34,38)(H2,35,36,42);8-15,19H,4-7,16H2,1-3H3,(H2,33,37)(H2,34,35,40);6-13,17H,4-5,14H2,1-3H3,(H2,31,35)(H2,32,33,38)
InChIKeyINKNFCRXYOMBKY-UHFFFAOYSA-N
XLogP17.92
TPSA306.54 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001653.82
LogP ≤ 517.92
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1019

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

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Related Compounds

1-(5-(4-amino-1-cyclopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)imidazo[1,2-a]pyridin-8-yl)-3-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluorometh-yl)phenyl)urea
CID 171090848
1-[4-[3-Amino-1-methyl-6-(2-phenylcyclopropyl)pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 24889948
1-[4-[3-Amino-6-cyclopropyl-1-[3-(dimethylamino)propyl]pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 57545699
1-[4-(3-Amino-6-cyclopropyl-1-methylpyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea
CID 57545701
1-[4-[3-Amino-6-cyclopropyl-1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 57545702
1-[4-(3-Amino-6-cyclopropyl-1-methylpyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]urea
CID 57545706
3-[1-[3-Amino-1-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyrazolo[3,4-b]pyridin-6-yl]cyclopropyl]-1,1-dimethylurea
CID 57545714
1-[4-[3-Amino-6-cyclopropyl-1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 57545725
1-[4-(3-Amino-6-cyclopropyl-1-methylpyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-[3-(diethylaminomethyl)-5-(trifluoromethyl)phenyl]urea
CID 57545733
1-[4-[3-Amino-6-cyclopropyl-1-[3-(diethylamino)propyl]pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 57545745
1-[4-[3-Amino-1-methyl-6-[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]pyrazolo[3,4-b]pyridin-4-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 57545753
1-[4-(3-Amino-6-cyclopropyl-1-methylpyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-[2-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]urea
CID 57545754

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-amino-6-cyclopropyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[3-(diethylaminomethyl)-5-(trifluoromethyl)phenyl]urea;1-[4-(3-amino-6-cyclopropyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]urea;1-[4-(3-amino-6-cyclopropyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(3-amino-6-cyclopropyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[3-(diethylaminomethyl)-5-(trifluoromethyl)phenyl]urea;1-[4-(3-amino-6-cyclopropyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]urea;1-[4-(3-amino-6-cyclopropyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (CID 158750527) is 1-[4-(3-amino-6-cyclopropyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[3-(diethylaminomethyl)-5-(trifluoromethyl)phenyl]urea;1-[4-(3-amino-6-cyclopropyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]urea;1-[4-(3-amino-6-cyclopropyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(3-amino-6-cyclopropyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[3-(diethylaminomethyl)-5-(trifluoromethyl)phenyl]urea;1-[4-(3-amino-6-cyclopropyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]urea;1-[4-(3-amino-6-cyclopropyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(3-amino-6-cyclopropyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[3-(diethylaminomethyl)-5-(trifluoromethyl)phenyl]urea;1-[4-(3-amino-6-cyclopropyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]urea;1-[4-(3-amino-6-cyclopropyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is CCN(CC)Cc1cc(NC(=O)Nc2ccc(-c3cc(C4CC4)nc4c3c(N)nn4C)cc2)cc(C(F)(F)F)c1.CN(C)Cc1cc(NC(=O)Nc2ccc(-c3cc(C4CC4)nc4c3c(N)nn4C)cc2)cc(C(F)(F)F)c1.CN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4cc(C5CC5)nc5c4c(N)nn5C)cc3)cc2C(F)(F)F)CC1.
What is the InChIKey of 1-[4-(3-amino-6-cyclopropyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[3-(diethylaminomethyl)-5-(trifluoromethyl)phenyl]urea;1-[4-(3-amino-6-cyclopropyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]urea;1-[4-(3-amino-6-cyclopropyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
The InChIKey is INKNFCRXYOMBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N8O.C29H32F3N7O.C27H28F3N7O/c1-39-11-13-41(14-12-39)17-20-7-10-22(15-24(20)30(31,32)33)36-29(42)35-21-8-5-18(6-9-21)23-16-25(19-3-4-19)37-28-26(23)27(34)38-40(28)2;1-4-39(5-2)16-17-12-20(29(30,31)32)14-22(13-17)35-28(40)34-21-10-8-18(9-11-21)23-15-24(19-6-7-19)36-27-25(23)26(33)37-38(27)3;1-36(2)14-15-10-18(27(28,29)30)12-20(11-15)33-26(38)32-19-8-6-16(7-9-19)21-13-22(17-4-5-17)34-25-23(21)24(31)35-37(25)3/h5-10,15-16,19H,3-4,11-14,17H2,1-2H3,(H2,34,38)(H2,35,36,42);8-15,19H,4-7,16H2,1-3H3,(H2,33,37)(H2,34,35,40);6-13,17H,4-5,14H2,1-3H3,(H2,31,35)(H2,32,33,38).
What are the key properties of 1-[4-(3-amino-6-cyclopropyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[3-(diethylaminomethyl)-5-(trifluoromethyl)phenyl]urea;1-[4-(3-amino-6-cyclopropyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]urea;1-[4-(3-amino-6-cyclopropyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
1-[4-(3-amino-6-cyclopropyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[3-(diethylaminomethyl)-5-(trifluoromethyl)phenyl]urea;1-[4-(3-amino-6-cyclopropyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]urea;1-[4-(3-amino-6-cyclopropyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea has a molecular weight of 1653.82 g/mol, XLogP of 17.92, 20 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-amino-6-cyclopropyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[3-(diethylaminomethyl)-5-(trifluoromethyl)phenyl]urea;1-[4-(3-amino-6-cyclopropyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]urea;1-[4-(3-amino-6-cyclopropyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 158750527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).