1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-N-[3-(4-fluorophenyl)-3-[6-[7-methyl-4-[4-(3-pyridin-4-ylpropylamino)piperidin-1-yl]thieno[3,2-d]pyrimidin-2-yl]-2-pyridinyl]propyl]piperidin-4-amine

C46H53FN12S — CID 156555122

IUPAC1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-N-[3-(4-fluorophenyl)-3-[6-[7-methyl-4-[4-(3-pyridin-4-ylpropylamino)piperidin-1-yl]thieno[3,2-d]pyrimidin-2-yl]-2-pyridinyl]propyl]piperidin-4-amine
SMILESCc1nc(N2CCC(NCCC(c3ccc(F)cc3)c3cccc(-c4nc(N5CCC(NCCCc6ccncc6)CC5)c5scc(C)c5n4)n3)CC2)c2cnn(C)c2n1
InChIInChI=1S/C46H53FN12S/c1-30-29-60-42-41(30)55-43(56-46(42)59-26-18-35(19-27-59)49-20-5-6-32-13-21-48-22-14-32)40-8-4-7-39(54-40)37(33-9-11-34(47)12-10-33)15-23-50-36-16-24-58(25-17-36)45-38-28-51-57(3)44(38)52-31(2)53-45/h4,7-14,21-22,28-29,35-37,49-50H,5-6,15-20,23-27H2,1-3H3
InChIKeyDWMKEBSRWBZYBR-UHFFFAOYSA-N
MW825.08 g/mol
LogP7.55
Rot. Bonds14

About 1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-N-[3-(4-fluorophenyl)-3-[6-[7-methyl-4-[4-(3-pyridin-4-ylpropylamino)piperidin-1-yl]thieno[3,2-d]pyrimidin-2-yl]-2-pyridinyl]propyl]piperidin-4-amine

1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-N-[3-(4-fluorophenyl)-3-[6-[7-methyl-4-[4-(3-pyridin-4-ylpropylamino)piperidin-1-yl]thieno[3,2-d]pyrimidin-2-yl]-2-pyridinyl]propyl]piperidin-4-amine (PubChem CID 156555122) has the molecular formula C46H53FN12S and a molecular weight of 825.08 g/mol. Its IUPAC name is 1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-N-[3-(4-fluorophenyl)-3-[6-[7-methyl-4-[4-(3-pyridin-4-ylpropylamino)piperidin-1-yl]thieno[3,2-d]pyrimidin-2-yl]-2-pyridinyl]propyl]piperidin-4-amine.

Molecular Properties

Compound Name1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-N-[3-(4-fluorophenyl)-3-[6-[7-methyl-4-[4-(3-pyridin-4-ylpropylamino)piperidin-1-yl]thieno[3,2-d]pyrimidin-2-yl]-2-pyridinyl]propyl]piperidin-4-amine
PubChem CID156555122
Molecular FormulaC46H53FN12S
Molecular Weight825.08 g/mol
Exact Mass824.42
IUPAC Name1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-N-[3-(4-fluorophenyl)-3-[6-[7-methyl-4-[4-(3-pyridin-4-ylpropylamino)piperidin-1-yl]thieno[3,2-d]pyrimidin-2-yl]-2-pyridinyl]propyl]piperidin-4-amine
SMILESCc1nc(N2CCC(NCCC(c3ccc(F)cc3)c3cccc(-c4nc(N5CCC(NCCCc6ccncc6)CC5)c5scc(C)c5n4)n3)CC2)c2cnn(C)c2n1
InChIInChI=1S/C46H53FN12S/c1-30-29-60-42-41(30)55-43(56-46(42)59-26-18-35(19-27-59)49-20-5-6-32-13-21-48-22-14-32)40-8-4-7-39(54-40)37(33-9-11-34(47)12-10-33)15-23-50-36-16-24-58(25-17-36)45-38-28-51-57(3)44(38)52-31(2)53-45/h4,7-14,21-22,28-29,35-37,49-50H,5-6,15-20,23-27H2,1-3H3
InChIKeyDWMKEBSRWBZYBR-UHFFFAOYSA-N
XLogP7.55
TPSA125.70 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500825.08
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-N-[3-(4-fluorophenyl)-3-[6-[7-methyl-4-[4-(3-pyridin-4-ylpropylamino)piperidin-1-yl]thieno[3,2-d]pyrimidin-2-yl]-2-pyridinyl]propyl]piperidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-N-[3-(4-fluorophenyl)-3-[6-[7-methyl-4-[4-(3-pyridin-4-ylpropylamino)piperidin-1-yl]thieno[3,2-d]pyrimidin-2-yl]-2-pyridinyl]propyl]piperidin-4-amine?
The IUPAC name of 1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-N-[3-(4-fluorophenyl)-3-[6-[7-methyl-4-[4-(3-pyridin-4-ylpropylamino)piperidin-1-yl]thieno[3,2-d]pyrimidin-2-yl]-2-pyridinyl]propyl]piperidin-4-amine (CID 156555122) is 1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-N-[3-(4-fluorophenyl)-3-[6-[7-methyl-4-[4-(3-pyridin-4-ylpropylamino)piperidin-1-yl]thieno[3,2-d]pyrimidin-2-yl]-2-pyridinyl]propyl]piperidin-4-amine.
What is the SMILES notation for 1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-N-[3-(4-fluorophenyl)-3-[6-[7-methyl-4-[4-(3-pyridin-4-ylpropylamino)piperidin-1-yl]thieno[3,2-d]pyrimidin-2-yl]-2-pyridinyl]propyl]piperidin-4-amine?
The canonical SMILES for 1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-N-[3-(4-fluorophenyl)-3-[6-[7-methyl-4-[4-(3-pyridin-4-ylpropylamino)piperidin-1-yl]thieno[3,2-d]pyrimidin-2-yl]-2-pyridinyl]propyl]piperidin-4-amine is Cc1nc(N2CCC(NCCC(c3ccc(F)cc3)c3cccc(-c4nc(N5CCC(NCCCc6ccncc6)CC5)c5scc(C)c5n4)n3)CC2)c2cnn(C)c2n1.
What is the InChIKey of 1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-N-[3-(4-fluorophenyl)-3-[6-[7-methyl-4-[4-(3-pyridin-4-ylpropylamino)piperidin-1-yl]thieno[3,2-d]pyrimidin-2-yl]-2-pyridinyl]propyl]piperidin-4-amine?
The InChIKey is DWMKEBSRWBZYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H53FN12S/c1-30-29-60-42-41(30)55-43(56-46(42)59-26-18-35(19-27-59)49-20-5-6-32-13-21-48-22-14-32)40-8-4-7-39(54-40)37(33-9-11-34(47)12-10-33)15-23-50-36-16-24-58(25-17-36)45-38-28-51-57(3)44(38)52-31(2)53-45/h4,7-14,21-22,28-29,35-37,49-50H,5-6,15-20,23-27H2,1-3H3.
What are the key properties of 1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-N-[3-(4-fluorophenyl)-3-[6-[7-methyl-4-[4-(3-pyridin-4-ylpropylamino)piperidin-1-yl]thieno[3,2-d]pyrimidin-2-yl]-2-pyridinyl]propyl]piperidin-4-amine?
1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-N-[3-(4-fluorophenyl)-3-[6-[7-methyl-4-[4-(3-pyridin-4-ylpropylamino)piperidin-1-yl]thieno[3,2-d]pyrimidin-2-yl]-2-pyridinyl]propyl]piperidin-4-amine has a molecular weight of 825.08 g/mol, XLogP of 7.55, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-N-[3-(4-fluorophenyl)-3-[6-[7-methyl-4-[4-(3-pyridin-4-ylpropylamino)piperidin-1-yl]thieno[3,2-d]pyrimidin-2-yl]-2-pyridinyl]propyl]piperidin-4-amine is sourced from PubChem (CID 156555122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).