3-bromo-5-(1-methylsulfonylpiperidin-3-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone;ethane;piperidine

C44H59Br2N13O3S — CID 143090100

IUPAC3-bromo-5-(1-methylsulfonylpiperidin-3-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone;ethane;piperidine
SMILESC1CCNCC1.CC.CC(=O)N1CCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)CC1.CS(=O)(=O)N1CCCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)C1
InChIInChI=1S/C19H21BrN6O.C18H21BrN6O2S.C5H11N.C2H6/c1-13(27)25-7-4-15(5-8-25)17-9-18(22-11-14-3-2-6-21-10-14)26-19(24-17)16(20)12-23-26;1-28(26,27)24-7-3-5-14(12-24)16-8-17(21-10-13-4-2-6-20-9-13)25-18(23-16)15(19)11-22-25;1-2-4-6-5-3-1;1-2/h2-3,6,9-10,12,15,22H,4-5,7-8,11H2,1H3;2,4,6,8-9,11,14,21H,3,5,7,10,12H2,1H3;6H,1-5H2;1-2H3
InChIKeyXIPQNHAETBUBIJ-UHFFFAOYSA-N
MW1009.92 g/mol
LogP7.65
Rot. Bonds9

About 3-bromo-5-(1-methylsulfonylpiperidin-3-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone;ethane;piperidine

3-bromo-5-(1-methylsulfonylpiperidin-3-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone;ethane;piperidine (PubChem CID 143090100) has the molecular formula C44H59Br2N13O3S and a molecular weight of 1009.92 g/mol. Its IUPAC name is 3-bromo-5-(1-methylsulfonylpiperidin-3-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone;ethane;piperidine.

Molecular Properties

Compound Name3-bromo-5-(1-methylsulfonylpiperidin-3-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone;ethane;piperidine
PubChem CID143090100
Molecular FormulaC44H59Br2N13O3S
Molecular Weight1009.92 g/mol
Exact Mass1007.30
IUPAC Name3-bromo-5-(1-methylsulfonylpiperidin-3-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone;ethane;piperidine
SMILESC1CCNCC1.CC.CC(=O)N1CCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)CC1.CS(=O)(=O)N1CCCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)C1
InChIInChI=1S/C19H21BrN6O.C18H21BrN6O2S.C5H11N.C2H6/c1-13(27)25-7-4-15(5-8-25)17-9-18(22-11-14-3-2-6-21-10-14)26-19(24-17)16(20)12-23-26;1-28(26,27)24-7-3-5-14(12-24)16-8-17(21-10-13-4-2-6-20-9-13)25-18(23-16)15(19)11-22-25;1-2-4-6-5-3-1;1-2/h2-3,6,9-10,12,15,22H,4-5,7-8,11H2,1H3;2,4,6,8-9,11,14,21H,3,5,7,10,12H2,1H3;6H,1-5H2;1-2H3
InChIKeyXIPQNHAETBUBIJ-UHFFFAOYSA-N
XLogP7.65
TPSA179.94 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001009.92
LogP ≤ 57.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze 3-bromo-5-(1-methylsulfonylpiperidin-3-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone;ethane;piperidine with MolForge

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Related Compounds

N-[3-(1-methylsulfonylpiperidin-4-yl)-1-phenylpyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 66554923
N-[1-(5-methyl-2-pyridinyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 68328387
N-[1-(5-cyclopropyl-2-pyridinyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 90271946
N-[1-[5-(1-amino-2-methylpropan-2-yl)-2-pyridinyl]-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 66556293
N-[1-[5-[1-(methylamino)ethyl]-2-pyridinyl]-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 66556294
N-[1-[5-(aminomethyl)-2-pyridinyl]-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 68327797
6-bromo-N-[1-(4-methylphenyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 68328048
6-bromo-N-[1-(5-methyl-2-pyridinyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 68328128
N-[3-[1-[4-[methyl(methylsulfonyl)amino]cyclohexyl]piperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 68328161
6-bromo-N-[3-[1-[3-(diethylamino)propanoyl]piperidin-4-yl]-1-(4-methylphenyl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 68328166
N-[1-[5-[(1R)-1-aminoethyl]-2-pyridinyl]-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 68328192
N-[1-(5,6-dimethyl-2-pyridinyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 68328194

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(1-methylsulfonylpiperidin-3-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone;ethane;piperidine?
The IUPAC name of 3-bromo-5-(1-methylsulfonylpiperidin-3-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone;ethane;piperidine (CID 143090100) is 3-bromo-5-(1-methylsulfonylpiperidin-3-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone;ethane;piperidine.
What is the SMILES notation for 3-bromo-5-(1-methylsulfonylpiperidin-3-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone;ethane;piperidine?
The canonical SMILES for 3-bromo-5-(1-methylsulfonylpiperidin-3-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone;ethane;piperidine is C1CCNCC1.CC.CC(=O)N1CCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)CC1.CS(=O)(=O)N1CCCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)C1.
What is the InChIKey of 3-bromo-5-(1-methylsulfonylpiperidin-3-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone;ethane;piperidine?
The InChIKey is XIPQNHAETBUBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN6O.C18H21BrN6O2S.C5H11N.C2H6/c1-13(27)25-7-4-15(5-8-25)17-9-18(22-11-14-3-2-6-21-10-14)26-19(24-17)16(20)12-23-26;1-28(26,27)24-7-3-5-14(12-24)16-8-17(21-10-13-4-2-6-20-9-13)25-18(23-16)15(19)11-22-25;1-2-4-6-5-3-1;1-2/h2-3,6,9-10,12,15,22H,4-5,7-8,11H2,1H3;2,4,6,8-9,11,14,21H,3,5,7,10,12H2,1H3;6H,1-5H2;1-2H3.
What are the key properties of 3-bromo-5-(1-methylsulfonylpiperidin-3-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone;ethane;piperidine?
3-bromo-5-(1-methylsulfonylpiperidin-3-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone;ethane;piperidine has a molecular weight of 1009.92 g/mol, XLogP of 7.65, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(1-methylsulfonylpiperidin-3-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone;ethane;piperidine is sourced from PubChem (CID 143090100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).