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;N-methyl-N-prop-1-en-2-ylbutan-1-amine

C47H65Br2N13O3S — CID 143090121

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;N-methyl-N-prop-1-en-2-ylbutan-1-amine

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;N-methyl-N-prop-1-en-2-ylbutan-1-amine (PubChem CID 143090121) has the molecular formula C47H65Br2N13O3S and a molecular weight of 1052.00 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;N-methyl-N-prop-1-en-2-ylbutan-1-amine.

Molecular Properties

• Compound Name: 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;N-methyl-N-prop-1-en-2-ylbutan-1-amine
• PubChem CID: 143090121
• Molecular Formula: C47H65Br2N13O3S
• Molecular Weight: 1052.00 g/mol
• Exact Mass: 1049.34
• IUPAC Name: 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;N-methyl-N-prop-1-en-2-ylbutan-1-amine
• SMILES: C=C(C)N(C)CCCC.CC.CC(=O)N1CCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)CC1.CS(=O)(=O)N1CCCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)C1
• InChI: InChI=1S/C19H21BrN6O.C18H21BrN6O2S.C8H17N.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;1-5-6-7-9(4)8(2)3;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;2,5-7H2,1,3-4H3;1-2H3
• InChIKey: JIQHIEATAATRIM-UHFFFAOYSA-N
• XLogP: 9.14
• TPSA: 171.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1052.00
LogP ≤ 5	9.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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;N-methyl-N-prop-1-en-2-ylbutan-1-amine?

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;N-methyl-N-prop-1-en-2-ylbutan-1-amine (CID 143090121) 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;N-methyl-N-prop-1-en-2-ylbutan-1-amine.

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;N-methyl-N-prop-1-en-2-ylbutan-1-amine?

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;N-methyl-N-prop-1-en-2-ylbutan-1-amine is C=C(C)N(C)CCCC.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;N-methyl-N-prop-1-en-2-ylbutan-1-amine?

The InChIKey is JIQHIEATAATRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN6O.C18H21BrN6O2S.C8H17N.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;1-5-6-7-9(4)8(2)3;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;2,5-7H2,1,3-4H3;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;N-methyl-N-prop-1-en-2-ylbutan-1-amine?

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;N-methyl-N-prop-1-en-2-ylbutan-1-amine has a molecular weight of 1052.00 g/mol, XLogP of 9.14, 13 rotatable bonds, 2 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;N-methyl-N-prop-1-en-2-ylbutan-1-amine is sourced from PubChem (CID 143090121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).