1-[4-[3-bromo-7-[[6-[[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]sulfonylmethyl]-3-pyridinyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone

C37H40Br2N12O3S — CID 142871366

IUPAC1-[4-[3-bromo-7-[[6-[[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]sulfonylmethyl]-3-pyridinyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2cc(NCc3ccc(CS(=O)(=O)N4CCCC(c5cc(NCc6cccnc6)n6ncc(Br)c6n5)C4)nc3)n3ncc(Br)c3n2)CC1
InChIInChI=1S/C37H40Br2N12O3S/c1-24(52)48-12-8-27(9-13-48)32-14-34(50-36(46-32)30(38)20-44-50)43-19-26-6-7-29(41-17-26)23-55(53,54)49-11-3-5-28(22-49)33-15-35(42-18-25-4-2-10-40-16-25)51-37(47-33)31(39)21-45-51/h2,4,6-7,10,14-17,20-21,27-28,42-43H,3,5,8-9,11-13,18-19,22-23H2,1H3
InChIKeyMHROCSLYGGMLED-UHFFFAOYSA-N
MW892.68 g/mol
LogP5.75
Rot. Bonds11

About 1-[4-[3-bromo-7-[[6-[[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]sulfonylmethyl]-3-pyridinyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone

1-[4-[3-bromo-7-[[6-[[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]sulfonylmethyl]-3-pyridinyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone (PubChem CID 142871366) has the molecular formula C37H40Br2N12O3S and a molecular weight of 892.68 g/mol. Its IUPAC name is 1-[4-[3-bromo-7-[[6-[[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]sulfonylmethyl]-3-pyridinyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-bromo-7-[[6-[[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]sulfonylmethyl]-3-pyridinyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone
PubChem CID142871366
Molecular FormulaC37H40Br2N12O3S
Molecular Weight892.68 g/mol
Exact Mass890.14
IUPAC Name1-[4-[3-bromo-7-[[6-[[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]sulfonylmethyl]-3-pyridinyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2cc(NCc3ccc(CS(=O)(=O)N4CCCC(c5cc(NCc6cccnc6)n6ncc(Br)c6n5)C4)nc3)n3ncc(Br)c3n2)CC1
InChIInChI=1S/C37H40Br2N12O3S/c1-24(52)48-12-8-27(9-13-48)32-14-34(50-36(46-32)30(38)20-44-50)43-19-26-6-7-29(41-17-26)23-55(53,54)49-11-3-5-28(22-49)33-15-35(42-18-25-4-2-10-40-16-25)51-37(47-33)31(39)21-45-51/h2,4,6-7,10,14-17,20-21,27-28,42-43H,3,5,8-9,11-13,18-19,22-23H2,1H3
InChIKeyMHROCSLYGGMLED-UHFFFAOYSA-N
XLogP5.75
TPSA167.91 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500892.68
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 1-[4-[3-bromo-7-[[6-[[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]sulfonylmethyl]-3-pyridinyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone with MolForge

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Related Compounds

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-[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
N-[1-[5-(2-aminopropan-2-yl)-2-pyridinyl]-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 68328221
N-[1-[5-[(1S)-1-aminoethyl]-2-pyridinyl]-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 68328246
N-[1-(5-cyclopropyl-2-pyridinyl)-3-(1-cyclopropylsulfonylpiperidin-4-yl)pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 68328248

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-bromo-7-[[6-[[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]sulfonylmethyl]-3-pyridinyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-bromo-7-[[6-[[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]sulfonylmethyl]-3-pyridinyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone (CID 142871366) is 1-[4-[3-bromo-7-[[6-[[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]sulfonylmethyl]-3-pyridinyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-bromo-7-[[6-[[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]sulfonylmethyl]-3-pyridinyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-bromo-7-[[6-[[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]sulfonylmethyl]-3-pyridinyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(c2cc(NCc3ccc(CS(=O)(=O)N4CCCC(c5cc(NCc6cccnc6)n6ncc(Br)c6n5)C4)nc3)n3ncc(Br)c3n2)CC1.
What is the InChIKey of 1-[4-[3-bromo-7-[[6-[[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]sulfonylmethyl]-3-pyridinyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone?
The InChIKey is MHROCSLYGGMLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40Br2N12O3S/c1-24(52)48-12-8-27(9-13-48)32-14-34(50-36(46-32)30(38)20-44-50)43-19-26-6-7-29(41-17-26)23-55(53,54)49-11-3-5-28(22-49)33-15-35(42-18-25-4-2-10-40-16-25)51-37(47-33)31(39)21-45-51/h2,4,6-7,10,14-17,20-21,27-28,42-43H,3,5,8-9,11-13,18-19,22-23H2,1H3.
What are the key properties of 1-[4-[3-bromo-7-[[6-[[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]sulfonylmethyl]-3-pyridinyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone?
1-[4-[3-bromo-7-[[6-[[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]sulfonylmethyl]-3-pyridinyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone has a molecular weight of 892.68 g/mol, XLogP of 5.75, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-bromo-7-[[6-[[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]sulfonylmethyl]-3-pyridinyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 142871366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).