2-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;2-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;3-(6-methoxy-1H-indol-2-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine

C66H77N21O5 — CID 159040536

IUPAC2-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;2-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;3-(6-methoxy-1H-indol-2-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCN1CCN(C2CCC(n3nc(-c4cc5cc(O)ccc5[nH]4)c4c(N)ncnc43)CC2)CC1.COc1ccc2cc(-c3nn(C4CCOCC4)c4ncnc(N)c34)[nH]c2c1.Nc1ncnc2c1c(-c1cc3cc(O)ccc3[nH]1)nn2C1CCC(N2CCOCC2)CC1
InChIInChI=1S/C24H30N8O.C23H27N7O2.C19H20N6O2/c1-30-8-10-31(11-9-30)16-2-4-17(5-3-16)32-24-21(23(25)26-14-27-24)22(29-32)20-13-15-12-18(33)6-7-19(15)28-20;24-22-20-21(19-12-14-11-17(31)5-6-18(14)27-19)28-30(23(20)26-13-25-22)16-3-1-15(2-4-16)29-7-9-32-10-8-29;1-26-13-3-2-11-8-15(23-14(11)9-13)17-16-18(20)21-10-22-19(16)25(24-17)12-4-6-27-7-5-12/h6-7,12-14,16-17,28,33H,2-5,8-11H2,1H3,(H2,25,26,27);5-6,11-13,15-16,27,31H,1-4,7-10H2,(H2,24,25,26);2-3,8-10,12,23H,4-7H2,1H3,(H2,20,21,22)
InChIKeyJVZOFXCIBBXGOO-UHFFFAOYSA-N
MW1244.48 g/mol
LogP8.99
Rot. Bonds9

About 2-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;2-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;3-(6-methoxy-1H-indol-2-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine

2-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;2-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;3-(6-methoxy-1H-indol-2-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 159040536) has the molecular formula C66H77N21O5 and a molecular weight of 1244.48 g/mol. Its IUPAC name is 2-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;2-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;3-(6-methoxy-1H-indol-2-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;2-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;3-(6-methoxy-1H-indol-2-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID159040536
Molecular FormulaC66H77N21O5
Molecular Weight1244.48 g/mol
Exact Mass1243.64
IUPAC Name2-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;2-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;3-(6-methoxy-1H-indol-2-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCN1CCN(C2CCC(n3nc(-c4cc5cc(O)ccc5[nH]4)c4c(N)ncnc43)CC2)CC1.COc1ccc2cc(-c3nn(C4CCOCC4)c4ncnc(N)c34)[nH]c2c1.Nc1ncnc2c1c(-c1cc3cc(O)ccc3[nH]1)nn2C1CCC(N2CCOCC2)CC1
InChIInChI=1S/C24H30N8O.C23H27N7O2.C19H20N6O2/c1-30-8-10-31(11-9-30)16-2-4-17(5-3-16)32-24-21(23(25)26-14-27-24)22(29-32)20-13-15-12-18(33)6-7-19(15)28-20;24-22-20-21(19-12-14-11-17(31)5-6-18(14)27-19)28-30(23(20)26-13-25-22)16-3-1-15(2-4-16)29-7-9-32-10-8-29;1-26-13-3-2-11-8-15(23-14(11)9-13)17-16-18(20)21-10-22-19(16)25(24-17)12-4-6-27-7-5-12/h6-7,12-14,16-17,28,33H,2-5,8-11H2,1H3,(H2,25,26,27);5-6,11-13,15-16,27,31H,1-4,7-10H2,(H2,24,25,26);2-3,8-10,12,23H,4-7H2,1H3,(H2,20,21,22)
InChIKeyJVZOFXCIBBXGOO-UHFFFAOYSA-N
XLogP8.99
TPSA334.10 Ų
H-Bond Donors8
H-Bond Acceptors23
Rotatable Bonds9
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001244.48
LogP ≤ 58.99
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1023

Analyze 2-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;2-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;3-(6-methoxy-1H-indol-2-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;2-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;3-(6-methoxy-1H-indol-2-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 2-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;2-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;3-(6-methoxy-1H-indol-2-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 159040536) is 2-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;2-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;3-(6-methoxy-1H-indol-2-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 2-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;2-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;3-(6-methoxy-1H-indol-2-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 2-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;2-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;3-(6-methoxy-1H-indol-2-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is CN1CCN(C2CCC(n3nc(-c4cc5cc(O)ccc5[nH]4)c4c(N)ncnc43)CC2)CC1.COc1ccc2cc(-c3nn(C4CCOCC4)c4ncnc(N)c34)[nH]c2c1.Nc1ncnc2c1c(-c1cc3cc(O)ccc3[nH]1)nn2C1CCC(N2CCOCC2)CC1.
What is the InChIKey of 2-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;2-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;3-(6-methoxy-1H-indol-2-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is JVZOFXCIBBXGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N8O.C23H27N7O2.C19H20N6O2/c1-30-8-10-31(11-9-30)16-2-4-17(5-3-16)32-24-21(23(25)26-14-27-24)22(29-32)20-13-15-12-18(33)6-7-19(15)28-20;24-22-20-21(19-12-14-11-17(31)5-6-18(14)27-19)28-30(23(20)26-13-25-22)16-3-1-15(2-4-16)29-7-9-32-10-8-29;1-26-13-3-2-11-8-15(23-14(11)9-13)17-16-18(20)21-10-22-19(16)25(24-17)12-4-6-27-7-5-12/h6-7,12-14,16-17,28,33H,2-5,8-11H2,1H3,(H2,25,26,27);5-6,11-13,15-16,27,31H,1-4,7-10H2,(H2,24,25,26);2-3,8-10,12,23H,4-7H2,1H3,(H2,20,21,22).
What are the key properties of 2-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;2-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;3-(6-methoxy-1H-indol-2-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
2-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;2-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;3-(6-methoxy-1H-indol-2-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 1244.48 g/mol, XLogP of 8.99, 9 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;2-[4-amino-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol;3-(6-methoxy-1H-indol-2-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 159040536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).