3-methyl-4-[3-(4-methyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl)-5-piperazin-1-yl-2-pyridinyl]-2-[[6-[(5-piperazin-1-yl-2-pyridinyl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol

C40H54N16O — CID 69095515

IUPAC3-methyl-4-[3-(4-methyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl)-5-piperazin-1-yl-2-pyridinyl]-2-[[6-[(5-piperazin-1-yl-2-pyridinyl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol
SMILESCc1nc(-c2cc(N3CCNCC3)cnc2CC(C)C(CO)Nc2nc(Nc3ccc(N4CCNCC4)cn3)c3ncn(C(C)C)c3n2)nc2c1cnn2C(C)C
InChIInChI=1S/C40H54N16O/c1-24(2)55-23-45-35-37(49-34-8-7-28(19-44-34)53-13-9-41-10-14-53)51-40(52-39(35)55)48-33(22-57)26(5)17-32-30(18-29(20-43-32)54-15-11-42-12-16-54)36-47-27(6)31-21-46-56(25(3)4)38(31)50-36/h7-8,18-21,23-26,33,41-42,57H,9-17,22H2,1-6H3,(H2,44,48,49,51,52)
InChIKeyLPLILZXSESQZOQ-UHFFFAOYSA-N
MW774.98 g/mol
LogP4.11
Rot. Bonds13

About 3-methyl-4-[3-(4-methyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl)-5-piperazin-1-yl-2-pyridinyl]-2-[[6-[(5-piperazin-1-yl-2-pyridinyl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol

3-methyl-4-[3-(4-methyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl)-5-piperazin-1-yl-2-pyridinyl]-2-[[6-[(5-piperazin-1-yl-2-pyridinyl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol (PubChem CID 69095515) has the molecular formula C40H54N16O and a molecular weight of 774.98 g/mol. Its IUPAC name is 3-methyl-4-[3-(4-methyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl)-5-piperazin-1-yl-2-pyridinyl]-2-[[6-[(5-piperazin-1-yl-2-pyridinyl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol.

Molecular Properties

Compound Name3-methyl-4-[3-(4-methyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl)-5-piperazin-1-yl-2-pyridinyl]-2-[[6-[(5-piperazin-1-yl-2-pyridinyl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol
PubChem CID69095515
Molecular FormulaC40H54N16O
Molecular Weight774.98 g/mol
Exact Mass774.47
IUPAC Name3-methyl-4-[3-(4-methyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl)-5-piperazin-1-yl-2-pyridinyl]-2-[[6-[(5-piperazin-1-yl-2-pyridinyl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol
SMILESCc1nc(-c2cc(N3CCNCC3)cnc2CC(C)C(CO)Nc2nc(Nc3ccc(N4CCNCC4)cn3)c3ncn(C(C)C)c3n2)nc2c1cnn2C(C)C
InChIInChI=1S/C40H54N16O/c1-24(2)55-23-45-35-37(49-34-8-7-28(19-44-34)53-13-9-41-10-14-53)51-40(52-39(35)55)48-33(22-57)26(5)17-32-30(18-29(20-43-32)54-15-11-42-12-16-54)36-47-27(6)31-21-46-56(25(3)4)38(31)50-36/h7-8,18-21,23-26,33,41-42,57H,9-17,22H2,1-6H3,(H2,44,48,49,51,52)
InChIKeyLPLILZXSESQZOQ-UHFFFAOYSA-N
XLogP4.11
TPSA187.81 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.98
LogP ≤ 54.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Analyze 3-methyl-4-[3-(4-methyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl)-5-piperazin-1-yl-2-pyridinyl]-2-[[6-[(5-piperazin-1-yl-2-pyridinyl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[3-(4-methyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl)-5-piperazin-1-yl-2-pyridinyl]-2-[[6-[(5-piperazin-1-yl-2-pyridinyl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol?
The IUPAC name of 3-methyl-4-[3-(4-methyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl)-5-piperazin-1-yl-2-pyridinyl]-2-[[6-[(5-piperazin-1-yl-2-pyridinyl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol (CID 69095515) is 3-methyl-4-[3-(4-methyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl)-5-piperazin-1-yl-2-pyridinyl]-2-[[6-[(5-piperazin-1-yl-2-pyridinyl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol.
What is the SMILES notation for 3-methyl-4-[3-(4-methyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl)-5-piperazin-1-yl-2-pyridinyl]-2-[[6-[(5-piperazin-1-yl-2-pyridinyl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol?
The canonical SMILES for 3-methyl-4-[3-(4-methyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl)-5-piperazin-1-yl-2-pyridinyl]-2-[[6-[(5-piperazin-1-yl-2-pyridinyl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol is Cc1nc(-c2cc(N3CCNCC3)cnc2CC(C)C(CO)Nc2nc(Nc3ccc(N4CCNCC4)cn3)c3ncn(C(C)C)c3n2)nc2c1cnn2C(C)C.
What is the InChIKey of 3-methyl-4-[3-(4-methyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl)-5-piperazin-1-yl-2-pyridinyl]-2-[[6-[(5-piperazin-1-yl-2-pyridinyl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol?
The InChIKey is LPLILZXSESQZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54N16O/c1-24(2)55-23-45-35-37(49-34-8-7-28(19-44-34)53-13-9-41-10-14-53)51-40(52-39(35)55)48-33(22-57)26(5)17-32-30(18-29(20-43-32)54-15-11-42-12-16-54)36-47-27(6)31-21-46-56(25(3)4)38(31)50-36/h7-8,18-21,23-26,33,41-42,57H,9-17,22H2,1-6H3,(H2,44,48,49,51,52).
What are the key properties of 3-methyl-4-[3-(4-methyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl)-5-piperazin-1-yl-2-pyridinyl]-2-[[6-[(5-piperazin-1-yl-2-pyridinyl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol?
3-methyl-4-[3-(4-methyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl)-5-piperazin-1-yl-2-pyridinyl]-2-[[6-[(5-piperazin-1-yl-2-pyridinyl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol has a molecular weight of 774.98 g/mol, XLogP of 4.11, 13 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[3-(4-methyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-6-yl)-5-piperazin-1-yl-2-pyridinyl]-2-[[6-[(5-piperazin-1-yl-2-pyridinyl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol is sourced from PubChem (CID 69095515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).