1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;3-(bromomethyl)pyridine

C60H59BrN14O2 — CID 162000581

IUPAC1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;3-(bromomethyl)pyridine
SMILESBrCc1cccnc1.CC(=O)c1c(C2CCN(Cc3cccnc3)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.CC(=O)c1c(C2CCNCC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N
InChIInChI=1S/C30H29N7O.C24H24N6O.C6H6BrN/c1-20(38)27-28(23-11-14-36(15-12-23)19-21-6-5-13-32-16-21)35-30-25(18-34-37(30)29(27)31)24-9-10-26(33-17-24)22-7-3-2-4-8-22;1-15(31)21-22(17-9-11-26-12-10-17)29-24-19(14-28-30(24)23(21)25)18-7-8-20(27-13-18)16-5-3-2-4-6-16;7-4-6-2-1-3-8-5-6/h2-10,13,16-18,23H,11-12,14-15,19,31H2,1H3;2-8,13-14,17,26H,9-12,25H2,1H3;1-3,5H,4H2
InChIKeyYSDQAYFZLKZGNR-UHFFFAOYSA-N
MW1088.13 g/mol
LogP10.70
Rot. Bonds11

About 1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;3-(bromomethyl)pyridine

1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;3-(bromomethyl)pyridine (PubChem CID 162000581) has the molecular formula C60H59BrN14O2 and a molecular weight of 1088.13 g/mol. Its IUPAC name is 1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;3-(bromomethyl)pyridine.

Molecular Properties

Compound Name1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;3-(bromomethyl)pyridine
PubChem CID162000581
Molecular FormulaC60H59BrN14O2
Molecular Weight1088.13 g/mol
Exact Mass1086.41
IUPAC Name1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;3-(bromomethyl)pyridine
SMILESBrCc1cccnc1.CC(=O)c1c(C2CCN(Cc3cccnc3)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.CC(=O)c1c(C2CCNCC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N
InChIInChI=1S/C30H29N7O.C24H24N6O.C6H6BrN/c1-20(38)27-28(23-11-14-36(15-12-23)19-21-6-5-13-32-16-21)35-30-25(18-34-37(30)29(27)31)24-9-10-26(33-17-24)22-7-3-2-4-8-22;1-15(31)21-22(17-9-11-26-12-10-17)29-24-19(14-28-30(24)23(21)25)18-7-8-20(27-13-18)16-5-3-2-4-6-16;7-4-6-2-1-3-8-5-6/h2-10,13,16-18,23H,11-12,14-15,19,31H2,1H3;2-8,13-14,17,26H,9-12,25H2,1H3;1-3,5H,4H2
InChIKeyYSDQAYFZLKZGNR-UHFFFAOYSA-N
XLogP10.70
TPSA213.39 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001088.13
LogP ≤ 510.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;3-(bromomethyl)pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;3-(bromomethyl)pyridine?
The IUPAC name of 1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;3-(bromomethyl)pyridine (CID 162000581) is 1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;3-(bromomethyl)pyridine.
What is the SMILES notation for 1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;3-(bromomethyl)pyridine?
The canonical SMILES for 1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;3-(bromomethyl)pyridine is BrCc1cccnc1.CC(=O)c1c(C2CCN(Cc3cccnc3)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.CC(=O)c1c(C2CCNCC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.
What is the InChIKey of 1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;3-(bromomethyl)pyridine?
The InChIKey is YSDQAYFZLKZGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N7O.C24H24N6O.C6H6BrN/c1-20(38)27-28(23-11-14-36(15-12-23)19-21-6-5-13-32-16-21)35-30-25(18-34-37(30)29(27)31)24-9-10-26(33-17-24)22-7-3-2-4-8-22;1-15(31)21-22(17-9-11-26-12-10-17)29-24-19(14-28-30(24)23(21)25)18-7-8-20(27-13-18)16-5-3-2-4-6-16;7-4-6-2-1-3-8-5-6/h2-10,13,16-18,23H,11-12,14-15,19,31H2,1H3;2-8,13-14,17,26H,9-12,25H2,1H3;1-3,5H,4H2.
What are the key properties of 1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;3-(bromomethyl)pyridine?
1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;3-(bromomethyl)pyridine has a molecular weight of 1088.13 g/mol, XLogP of 10.70, 11 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;3-(bromomethyl)pyridine is sourced from PubChem (CID 162000581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).