(2S)-2-[4-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-piperidin-1-ylpropan-1-one

C18H26BrN7O — CID 96541906

IUPAC(2S)-2-[4-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-piperidin-1-ylpropan-1-one
SMILESC[C@@H](C(=O)N1CCCCC1)N1CCN(c2ncnc3c2c(Br)nn3C)CC1
InChIInChI=1S/C18H26BrN7O/c1-13(18(27)26-6-4-3-5-7-26)24-8-10-25(11-9-24)17-14-15(19)22-23(2)16(14)20-12-21-17/h12-13H,3-11H2,1-2H3/t13-/m0/s1
InChIKeyPVDMATAXIBNMCA-ZDUSSCGKSA-N
MW436.36 g/mol
LogP1.65
Rot. Bonds3

About (2S)-2-[4-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-piperidin-1-ylpropan-1-one

(2S)-2-[4-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-piperidin-1-ylpropan-1-one (PubChem CID 96541906) has the molecular formula C18H26BrN7O and a molecular weight of 436.36 g/mol. Its IUPAC name is (2S)-2-[4-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name(2S)-2-[4-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-piperidin-1-ylpropan-1-one
PubChem CID96541906
Molecular FormulaC18H26BrN7O
Molecular Weight436.36 g/mol
Exact Mass435.14
IUPAC Name(2S)-2-[4-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-piperidin-1-ylpropan-1-one
SMILESC[C@@H](C(=O)N1CCCCC1)N1CCN(c2ncnc3c2c(Br)nn3C)CC1
InChIInChI=1S/C18H26BrN7O/c1-13(18(27)26-6-4-3-5-7-26)24-8-10-25(11-9-24)17-14-15(19)22-23(2)16(14)20-12-21-17/h12-13H,3-11H2,1-2H3/t13-/m0/s1
InChIKeyPVDMATAXIBNMCA-ZDUSSCGKSA-N
XLogP1.65
TPSA70.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.36
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(6-ethyl-5-fluoropyrimidin-4-yl)piperazin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 84593441
2-[1-[4-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethyl]-1,3-thiazole
CID 133476702
3-bromo-1-methyl-4-[4-(3-methylbutyl)piperidin-1-yl]pyrazolo[5,4-d]pyrimidine
CID 133380766
(2R)-2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 124752724
(2R)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 31271906
(2S)-1-pyrrolidin-1-yl-2-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one
CID 124756386
tert-butyl (2R)-4-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 133499530
3-bromo-4-[(2R)-2-[(2S)-butan-2-yl]piperidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine
CID 97257166
5-[4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperazin-1-yl]pyridine-2-carbonitrile
CID 86778895
5-[4-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]piperazin-1-yl]pyridine-2-carbonitrile
CID 97055762
3-bromo-1-methyl-4-[2-(3-methylbutyl)piperidin-1-yl]pyrazolo[5,4-d]pyrimidine
CID 71851221
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 112808893

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-piperidin-1-ylpropan-1-one?
The IUPAC name of (2S)-2-[4-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-piperidin-1-ylpropan-1-one (CID 96541906) is (2S)-2-[4-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-piperidin-1-ylpropan-1-one.
What is the SMILES notation for (2S)-2-[4-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-piperidin-1-ylpropan-1-one?
The canonical SMILES for (2S)-2-[4-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-piperidin-1-ylpropan-1-one is C[C@@H](C(=O)N1CCCCC1)N1CCN(c2ncnc3c2c(Br)nn3C)CC1.
What is the InChIKey of (2S)-2-[4-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-piperidin-1-ylpropan-1-one?
The InChIKey is PVDMATAXIBNMCA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H26BrN7O/c1-13(18(27)26-6-4-3-5-7-26)24-8-10-25(11-9-24)17-14-15(19)22-23(2)16(14)20-12-21-17/h12-13H,3-11H2,1-2H3/t13-/m0/s1.
What are the key properties of (2S)-2-[4-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-piperidin-1-ylpropan-1-one?
(2S)-2-[4-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-piperidin-1-ylpropan-1-one has a molecular weight of 436.36 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 96541906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).