1-[4-[3-methyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-phenylsulfanylethanone

C26H28N6OS — CID 70806593

IUPAC1-[4-[3-methyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-phenylsulfanylethanone
SMILESCc1cnn2c(NCc3cccnc3)cc(C3CCN(C(=O)CSc4ccccc4)CC3)nc12
InChIInChI=1S/C26H28N6OS/c1-19-15-29-32-24(28-17-20-6-5-11-27-16-20)14-23(30-26(19)32)21-9-12-31(13-10-21)25(33)18-34-22-7-3-2-4-8-22/h2-8,11,14-16,21,28H,9-10,12-13,17-18H2,1H3
InChIKeyIVSBVOBQLDTDQM-UHFFFAOYSA-N
MW472.62 g/mol
LogP4.54
Rot. Bonds7

About 1-[4-[3-methyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-phenylsulfanylethanone

1-[4-[3-methyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-phenylsulfanylethanone (PubChem CID 70806593) has the molecular formula C26H28N6OS and a molecular weight of 472.62 g/mol. Its IUPAC name is 1-[4-[3-methyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-phenylsulfanylethanone.

Molecular Properties

Compound Name1-[4-[3-methyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-phenylsulfanylethanone
PubChem CID70806593
Molecular FormulaC26H28N6OS
Molecular Weight472.62 g/mol
Exact Mass472.20
IUPAC Name1-[4-[3-methyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-phenylsulfanylethanone
SMILESCc1cnn2c(NCc3cccnc3)cc(C3CCN(C(=O)CSc4ccccc4)CC3)nc12
InChIInChI=1S/C26H28N6OS/c1-19-15-29-32-24(28-17-20-6-5-11-27-16-20)14-23(30-26(19)32)21-9-12-31(13-10-21)25(33)18-34-22-7-3-2-4-8-22/h2-8,11,14-16,21,28H,9-10,12-13,17-18H2,1H3
InChIKeyIVSBVOBQLDTDQM-UHFFFAOYSA-N
XLogP4.54
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.62
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

CID 89055298
CID 89055298
[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-pyrrolidin-1-ylmethanone
CID 21066161
[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(1-phenylcyclopentyl)methanone
CID 21066131
3-bromo-5-(1-methylsulfanylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 142870415
4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-cyclopentylpiperidine-1-carboxamide
CID 21066194
CID 89298180
CID 89298180
CID 89055697
CID 89055697
[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 21066148
(E)-1-[3-[3-methyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 70806492
3-bromo-5-[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066491
4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3-chlorophenyl)piperidine-1-carboxamide
CID 59511692
CID 88986559
CID 88986559

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-methyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-phenylsulfanylethanone?
The IUPAC name of 1-[4-[3-methyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-phenylsulfanylethanone (CID 70806593) is 1-[4-[3-methyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-phenylsulfanylethanone.
What is the SMILES notation for 1-[4-[3-methyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-phenylsulfanylethanone?
The canonical SMILES for 1-[4-[3-methyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-phenylsulfanylethanone is Cc1cnn2c(NCc3cccnc3)cc(C3CCN(C(=O)CSc4ccccc4)CC3)nc12.
What is the InChIKey of 1-[4-[3-methyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-phenylsulfanylethanone?
The InChIKey is IVSBVOBQLDTDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6OS/c1-19-15-29-32-24(28-17-20-6-5-11-27-16-20)14-23(30-26(19)32)21-9-12-31(13-10-21)25(33)18-34-22-7-3-2-4-8-22/h2-8,11,14-16,21,28H,9-10,12-13,17-18H2,1H3.
What are the key properties of 1-[4-[3-methyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-phenylsulfanylethanone?
1-[4-[3-methyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-phenylsulfanylethanone has a molecular weight of 472.62 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-methyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-phenylsulfanylethanone is sourced from PubChem (CID 70806593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).