1-[4-[4-amino-3-(7-chloro-5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone;[4-[4-amino-3-(7-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-cyclopropylmethanone;2-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-7-methyl-1H-indol-5-ol;3-(7-chloro-5-methoxy-1H-indol-2-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine

C81H84Cl2N26O8 — CID 158360998

IUPAC1-[4-[4-amino-3-(7-chloro-5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone;[4-[4-amino-3-(7-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-cyclopropylmethanone;2-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-7-methyl-1H-indol-5-ol;3-(7-chloro-5-methoxy-1H-indol-2-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(=O)N1CCC(n2nc(-c3cc4cc(O)cc(Cl)c4[nH]3)c3c(N)ncnc32)CC1.COc1cc(Cl)c2[nH]c(-c3nn(C4CCOCC4)c4ncnc(N)c34)cc2c1.COc1cccc2cc(-c3nn(C4CCN(C(=O)C5CC5)CC4)c4ncnc(N)c34)[nH]c12.Cc1cc(O)cc2cc(-c3nn(C4CCOCC4)c4ncnc(N)c34)[nH]c12
InChIInChI=1S/C23H25N7O2.C20H20ClN7O2.C19H19ClN6O2.C19H20N6O2/c1-32-17-4-2-3-14-11-16(27-19(14)17)20-18-21(24)25-12-26-22(18)30(28-20)15-7-9-29(10-8-15)23(31)13-5-6-13;1-10(29)27-4-2-12(3-5-27)28-20-16(19(22)23-9-24-20)18(26-28)15-7-11-6-13(30)8-14(21)17(11)25-15;1-27-12-6-10-7-14(24-16(10)13(20)8-12)17-15-18(21)22-9-23-19(15)26(25-17)11-2-4-28-5-3-11;1-10-6-13(26)7-11-8-14(23-16(10)11)17-15-18(20)21-9-22-19(15)25(24-17)12-2-4-27-5-3-12/h2-4,11-13,15,27H,5-10H2,1H3,(H2,24,25,26);6-9,12,25,30H,2-5H2,1H3,(H2,22,23,24);6-9,11,24H,2-5H2,1H3,(H2,21,22,23);6-9,12,23,26H,2-5H2,1H3,(H2,20,21,22)
InChIKeyGTLVGPWNLWSZFL-UHFFFAOYSA-N
MW1620.64 g/mol
LogP12.73
Rot. Bonds11

About 1-[4-[4-amino-3-(7-chloro-5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone;[4-[4-amino-3-(7-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-cyclopropylmethanone;2-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-7-methyl-1H-indol-5-ol;3-(7-chloro-5-methoxy-1H-indol-2-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine

1-[4-[4-amino-3-(7-chloro-5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone;[4-[4-amino-3-(7-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-cyclopropylmethanone;2-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-7-methyl-1H-indol-5-ol;3-(7-chloro-5-methoxy-1H-indol-2-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 158360998) has the molecular formula C81H84Cl2N26O8 and a molecular weight of 1620.64 g/mol. Its IUPAC name is 1-[4-[4-amino-3-(7-chloro-5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone;[4-[4-amino-3-(7-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-cyclopropylmethanone;2-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-7-methyl-1H-indol-5-ol;3-(7-chloro-5-methoxy-1H-indol-2-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[4-[4-amino-3-(7-chloro-5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone;[4-[4-amino-3-(7-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-cyclopropylmethanone;2-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-7-methyl-1H-indol-5-ol;3-(7-chloro-5-methoxy-1H-indol-2-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID158360998
Molecular FormulaC81H84Cl2N26O8
Molecular Weight1620.64 g/mol
Exact Mass1618.63
IUPAC Name1-[4-[4-amino-3-(7-chloro-5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone;[4-[4-amino-3-(7-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-cyclopropylmethanone;2-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-7-methyl-1H-indol-5-ol;3-(7-chloro-5-methoxy-1H-indol-2-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(=O)N1CCC(n2nc(-c3cc4cc(O)cc(Cl)c4[nH]3)c3c(N)ncnc32)CC1.COc1cc(Cl)c2[nH]c(-c3nn(C4CCOCC4)c4ncnc(N)c34)cc2c1.COc1cccc2cc(-c3nn(C4CCN(C(=O)C5CC5)CC4)c4ncnc(N)c34)[nH]c12.Cc1cc(O)cc2cc(-c3nn(C4CCOCC4)c4ncnc(N)c34)[nH]c12
InChIInChI=1S/C23H25N7O2.C20H20ClN7O2.C19H19ClN6O2.C19H20N6O2/c1-32-17-4-2-3-14-11-16(27-19(14)17)20-18-21(24)25-12-26-22(18)30(28-20)15-7-9-29(10-8-15)23(31)13-5-6-13;1-10(29)27-4-2-12(3-5-27)28-20-16(19(22)23-9-24-20)18(26-28)15-7-11-6-13(30)8-14(21)17(11)25-15;1-27-12-6-10-7-14(24-16(10)13(20)8-12)17-15-18(21)22-9-23-19(15)26(25-17)11-2-4-28-5-3-11;1-10-6-13(26)7-11-8-14(23-16(10)11)17-15-18(20)21-9-22-19(15)25(24-17)12-2-4-27-5-3-12/h2-4,11-13,15,27H,5-10H2,1H3,(H2,24,25,26);6-9,12,25,30H,2-5H2,1H3,(H2,22,23,24);6-9,11,24H,2-5H2,1H3,(H2,21,22,23);6-9,12,23,26H,2-5H2,1H3,(H2,20,21,22)
InChIKeyGTLVGPWNLWSZFL-UHFFFAOYSA-N
XLogP12.73
TPSA459.64 Ų
H-Bond Donors10
H-Bond Acceptors28
Rotatable Bonds11
Heavy Atoms117
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001620.64
LogP ≤ 512.73
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1028

Analyze 1-[4-[4-amino-3-(7-chloro-5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone;[4-[4-amino-3-(7-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-cyclopropylmethanone;2-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-7-methyl-1H-indol-5-ol;3-(7-chloro-5-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 1-[4-[4-amino-3-(7-chloro-5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone;[4-[4-amino-3-(7-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-cyclopropylmethanone;2-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-7-methyl-1H-indol-5-ol;3-(7-chloro-5-methoxy-1H-indol-2-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[4-[4-amino-3-(7-chloro-5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone;[4-[4-amino-3-(7-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-cyclopropylmethanone;2-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-7-methyl-1H-indol-5-ol;3-(7-chloro-5-methoxy-1H-indol-2-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 158360998) is 1-[4-[4-amino-3-(7-chloro-5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone;[4-[4-amino-3-(7-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-cyclopropylmethanone;2-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-7-methyl-1H-indol-5-ol;3-(7-chloro-5-methoxy-1H-indol-2-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[4-[4-amino-3-(7-chloro-5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone;[4-[4-amino-3-(7-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-cyclopropylmethanone;2-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-7-methyl-1H-indol-5-ol;3-(7-chloro-5-methoxy-1H-indol-2-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[4-[4-amino-3-(7-chloro-5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone;[4-[4-amino-3-(7-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-cyclopropylmethanone;2-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-7-methyl-1H-indol-5-ol;3-(7-chloro-5-methoxy-1H-indol-2-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is CC(=O)N1CCC(n2nc(-c3cc4cc(O)cc(Cl)c4[nH]3)c3c(N)ncnc32)CC1.COc1cc(Cl)c2[nH]c(-c3nn(C4CCOCC4)c4ncnc(N)c34)cc2c1.COc1cccc2cc(-c3nn(C4CCN(C(=O)C5CC5)CC4)c4ncnc(N)c34)[nH]c12.Cc1cc(O)cc2cc(-c3nn(C4CCOCC4)c4ncnc(N)c34)[nH]c12.
What is the InChIKey of 1-[4-[4-amino-3-(7-chloro-5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone;[4-[4-amino-3-(7-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-cyclopropylmethanone;2-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-7-methyl-1H-indol-5-ol;3-(7-chloro-5-methoxy-1H-indol-2-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is GTLVGPWNLWSZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O2.C20H20ClN7O2.C19H19ClN6O2.C19H20N6O2/c1-32-17-4-2-3-14-11-16(27-19(14)17)20-18-21(24)25-12-26-22(18)30(28-20)15-7-9-29(10-8-15)23(31)13-5-6-13;1-10(29)27-4-2-12(3-5-27)28-20-16(19(22)23-9-24-20)18(26-28)15-7-11-6-13(30)8-14(21)17(11)25-15;1-27-12-6-10-7-14(24-16(10)13(20)8-12)17-15-18(21)22-9-23-19(15)26(25-17)11-2-4-28-5-3-11;1-10-6-13(26)7-11-8-14(23-16(10)11)17-15-18(20)21-9-22-19(15)25(24-17)12-2-4-27-5-3-12/h2-4,11-13,15,27H,5-10H2,1H3,(H2,24,25,26);6-9,12,25,30H,2-5H2,1H3,(H2,22,23,24);6-9,11,24H,2-5H2,1H3,(H2,21,22,23);6-9,12,23,26H,2-5H2,1H3,(H2,20,21,22).
What are the key properties of 1-[4-[4-amino-3-(7-chloro-5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone;[4-[4-amino-3-(7-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-cyclopropylmethanone;2-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-7-methyl-1H-indol-5-ol;3-(7-chloro-5-methoxy-1H-indol-2-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
1-[4-[4-amino-3-(7-chloro-5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone;[4-[4-amino-3-(7-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-cyclopropylmethanone;2-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-7-methyl-1H-indol-5-ol;3-(7-chloro-5-methoxy-1H-indol-2-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 1620.64 g/mol, XLogP of 12.73, 11 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-3-(7-chloro-5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone;[4-[4-amino-3-(7-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-cyclopropylmethanone;2-[4-amino-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-7-methyl-1H-indol-5-ol;3-(7-chloro-5-methoxy-1H-indol-2-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 158360998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).