4-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine

C21H31N7O — CID 154853739

IUPAC4-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine
SMILESCC(C)N1CCN(CC#CCOC2CCN(c3ncnc4[nH]ncc34)CC2)CC1
InChIInChI=1S/C21H31N7O/c1-17(2)27-12-10-26(11-13-27)7-3-4-14-29-18-5-8-28(9-6-18)21-19-15-24-25-20(19)22-16-23-21/h15-18H,5-14H2,1-2H3,(H,22,23,24,25)
InChIKeyLJEMFWLKMPXORJ-UHFFFAOYSA-N
MW397.53 g/mol
LogP1.37
Rot. Bonds5

About 4-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine

4-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine (PubChem CID 154853739) has the molecular formula C21H31N7O and a molecular weight of 397.53 g/mol. Its IUPAC name is 4-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine
PubChem CID154853739
Molecular FormulaC21H31N7O
Molecular Weight397.53 g/mol
Exact Mass397.26
IUPAC Name4-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine
SMILESCC(C)N1CCN(CC#CCOC2CCN(c3ncnc4[nH]ncc34)CC2)CC1
InChIInChI=1S/C21H31N7O/c1-17(2)27-12-10-26(11-13-27)7-3-4-14-29-18-5-8-28(9-6-18)21-19-15-24-25-20(19)22-16-23-21/h15-18H,5-14H2,1-2H3,(H,22,23,24,25)
InChIKeyLJEMFWLKMPXORJ-UHFFFAOYSA-N
XLogP1.37
TPSA73.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4,5-dimethyl-6-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyrimidine
CID 154853817
2-methyl-3-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]quinoxaline
CID 154853728
2-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-4-carbonitrile
CID 154575635
4-ethyl-5-fluoro-6-[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyrimidine
CID 146079500
4,5-dimethyl-6-[4-[4-(4-phenylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyrimidine
CID 155976322
4-(azetidin-1-yl)-1H-pyrazolo[5,4-d]pyrimidine
CID 131087765
ethyl 1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidine-4-carboxylate
CID 42226847
4-[4-(trifluoromethyl)piperidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine
CID 138511220
1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidine-4-carboxylic acid
CID 84818655
5-chloro-N-methyl-N-[1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-yl]pyrimidin-2-amine
CID 163344597
4-[4-(2-iodophenoxy)piperidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine
CID 133337363
(3R,4R)-3-(hydroxymethyl)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-ol
CID 134711259

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 4-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine (CID 154853739) is 4-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine is CC(C)N1CCN(CC#CCOC2CCN(c3ncnc4[nH]ncc34)CC2)CC1.
What is the InChIKey of 4-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine?
The InChIKey is LJEMFWLKMPXORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7O/c1-17(2)27-12-10-26(11-13-27)7-3-4-14-29-18-5-8-28(9-6-18)21-19-15-24-25-20(19)22-16-23-21/h15-18H,5-14H2,1-2H3,(H,22,23,24,25).
What are the key properties of 4-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine?
4-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine has a molecular weight of 397.53 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 154853739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).