2-[2-[5-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-7-amino-6-methylpyrazolo[1,5-a]pyrimidin-3-yl]pyrimidin-2-yl]phenyl]-1-[4-[[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]ethanone

C48H51BrN16O2 — CID 91456824

IUPAC2-[2-[5-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-7-amino-6-methylpyrazolo[1,5-a]pyrimidin-3-yl]pyrimidin-2-yl]phenyl]-1-[4-[[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(NCc2nc3c(-c4cnc(-c5ccccc5CC(=O)N5CCC(NCc6nc7c(-c8cnn(-c9ccccc9)c8)cnn7c(N)c6Br)CC5)nc4)cnn3c(N)c2C)CC1
InChIInChI=1S/C48H51BrN16O2/c1-29-40(26-52-34-12-16-61(17-13-34)30(2)66)59-47-38(24-57-64(47)44(29)50)32-21-54-46(55-22-32)37-11-7-6-8-31(37)20-42(67)62-18-14-35(15-19-62)53-27-41-43(49)45(51)65-48(60-41)39(25-58-65)33-23-56-63(28-33)36-9-4-3-5-10-36/h3-11,21-25,28,34-35,52-53H,12-20,26-27,50-51H2,1-2H3
InChIKeyNTKCWQLHQGBDIQ-UHFFFAOYSA-N
MW963.95 g/mol
LogP5.41
Rot. Bonds12

About 2-[2-[5-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-7-amino-6-methylpyrazolo[1,5-a]pyrimidin-3-yl]pyrimidin-2-yl]phenyl]-1-[4-[[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]ethanone

2-[2-[5-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-7-amino-6-methylpyrazolo[1,5-a]pyrimidin-3-yl]pyrimidin-2-yl]phenyl]-1-[4-[[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]ethanone (PubChem CID 91456824) has the molecular formula C48H51BrN16O2 and a molecular weight of 963.95 g/mol. Its IUPAC name is 2-[2-[5-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-7-amino-6-methylpyrazolo[1,5-a]pyrimidin-3-yl]pyrimidin-2-yl]phenyl]-1-[4-[[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[2-[5-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-7-amino-6-methylpyrazolo[1,5-a]pyrimidin-3-yl]pyrimidin-2-yl]phenyl]-1-[4-[[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]ethanone
PubChem CID91456824
Molecular FormulaC48H51BrN16O2
Molecular Weight963.95 g/mol
Exact Mass962.36
IUPAC Name2-[2-[5-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-7-amino-6-methylpyrazolo[1,5-a]pyrimidin-3-yl]pyrimidin-2-yl]phenyl]-1-[4-[[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(NCc2nc3c(-c4cnc(-c5ccccc5CC(=O)N5CCC(NCc6nc7c(-c8cnn(-c9ccccc9)c8)cnn7c(N)c6Br)CC5)nc4)cnn3c(N)c2C)CC1
InChIInChI=1S/C48H51BrN16O2/c1-29-40(26-52-34-12-16-61(17-13-34)30(2)66)59-47-38(24-57-64(47)44(29)50)32-21-54-46(55-22-32)37-11-7-6-8-31(37)20-42(67)62-18-14-35(15-19-62)53-27-41-43(49)45(51)65-48(60-41)39(25-58-65)33-23-56-63(28-33)36-9-4-3-5-10-36/h3-11,21-25,28,34-35,52-53H,12-20,26-27,50-51H2,1-2H3
InChIKeyNTKCWQLHQGBDIQ-UHFFFAOYSA-N
XLogP5.41
TPSA220.70 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500963.95
LogP ≤ 55.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze 2-[2-[5-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-7-amino-6-methylpyrazolo[1,5-a]pyrimidin-3-yl]pyrimidin-2-yl]phenyl]-1-[4-[[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]ethanone with MolForge

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Related Compounds

US10189836, Example 66
CID 129269791
US10189836, Example 64
CID 129269793
US9873709, Example 1-293
CID 117950650
US10189836, Example 42
CID 129269869
US10189836, Example 68
CID 129270098
US11084800, Cpd No. 183
CID 142420425
N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-1-(4-methylphenyl)-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrazolo[5,4-b]pyridine-4-carboxamide
CID 77465681
N-[(6-methyl-2-oxopiperidin-3-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 138403986
N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-6-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 138403987
N-[(4,6-dimethyl-2-oxopiperidin-3-yl)methyl]-6-(2-piperazin-1-yl-3-pyridinyl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 138403989
1-[4-[[7-Amino-6-bromo-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]ethanone
CID 68072436
1-[4-[3-Bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-fluoro-2-phenylpropan-1-one
CID 70806487

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-7-amino-6-methylpyrazolo[1,5-a]pyrimidin-3-yl]pyrimidin-2-yl]phenyl]-1-[4-[[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]ethanone?
The IUPAC name of 2-[2-[5-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-7-amino-6-methylpyrazolo[1,5-a]pyrimidin-3-yl]pyrimidin-2-yl]phenyl]-1-[4-[[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]ethanone (CID 91456824) is 2-[2-[5-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-7-amino-6-methylpyrazolo[1,5-a]pyrimidin-3-yl]pyrimidin-2-yl]phenyl]-1-[4-[[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[2-[5-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-7-amino-6-methylpyrazolo[1,5-a]pyrimidin-3-yl]pyrimidin-2-yl]phenyl]-1-[4-[[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]ethanone?
The canonical SMILES for 2-[2-[5-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-7-amino-6-methylpyrazolo[1,5-a]pyrimidin-3-yl]pyrimidin-2-yl]phenyl]-1-[4-[[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]ethanone is CC(=O)N1CCC(NCc2nc3c(-c4cnc(-c5ccccc5CC(=O)N5CCC(NCc6nc7c(-c8cnn(-c9ccccc9)c8)cnn7c(N)c6Br)CC5)nc4)cnn3c(N)c2C)CC1.
What is the InChIKey of 2-[2-[5-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-7-amino-6-methylpyrazolo[1,5-a]pyrimidin-3-yl]pyrimidin-2-yl]phenyl]-1-[4-[[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]ethanone?
The InChIKey is NTKCWQLHQGBDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H51BrN16O2/c1-29-40(26-52-34-12-16-61(17-13-34)30(2)66)59-47-38(24-57-64(47)44(29)50)32-21-54-46(55-22-32)37-11-7-6-8-31(37)20-42(67)62-18-14-35(15-19-62)53-27-41-43(49)45(51)65-48(60-41)39(25-58-65)33-23-56-63(28-33)36-9-4-3-5-10-36/h3-11,21-25,28,34-35,52-53H,12-20,26-27,50-51H2,1-2H3.
What are the key properties of 2-[2-[5-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-7-amino-6-methylpyrazolo[1,5-a]pyrimidin-3-yl]pyrimidin-2-yl]phenyl]-1-[4-[[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]ethanone?
2-[2-[5-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-7-amino-6-methylpyrazolo[1,5-a]pyrimidin-3-yl]pyrimidin-2-yl]phenyl]-1-[4-[[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]ethanone has a molecular weight of 963.95 g/mol, XLogP of 5.41, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-7-amino-6-methylpyrazolo[1,5-a]pyrimidin-3-yl]pyrimidin-2-yl]phenyl]-1-[4-[[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]ethanone is sourced from PubChem (CID 91456824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).