3-[butyl(methyl)amino]-1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one

C23H30ClN7O — CID 108749536

IUPAC3-[butyl(methyl)amino]-1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
SMILESCCCCN(C)CCC(=O)N1CCN(c2ncnc3c2cnn3-c2cccc(Cl)c2)CC1
InChIInChI=1S/C23H30ClN7O/c1-3-4-9-28(2)10-8-21(32)29-11-13-30(14-12-29)22-20-16-27-31(23(20)26-17-25-22)19-7-5-6-18(24)15-19/h5-7,15-17H,3-4,8-14H2,1-2H3
InChIKeyLJQIBTYDLPGPNK-UHFFFAOYSA-N
MW455.99 g/mol
LogP3.24
Rot. Bonds8

About 3-[butyl(methyl)amino]-1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one

3-[butyl(methyl)amino]-1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one (PubChem CID 108749536) has the molecular formula C23H30ClN7O and a molecular weight of 455.99 g/mol. Its IUPAC name is 3-[butyl(methyl)amino]-1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[butyl(methyl)amino]-1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
PubChem CID108749536
Molecular FormulaC23H30ClN7O
Molecular Weight455.99 g/mol
Exact Mass455.22
IUPAC Name3-[butyl(methyl)amino]-1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
SMILESCCCCN(C)CCC(=O)N1CCN(c2ncnc3c2cnn3-c2cccc(Cl)c2)CC1
InChIInChI=1S/C23H30ClN7O/c1-3-4-9-28(2)10-8-21(32)29-11-13-30(14-12-29)22-20-16-27-31(23(20)26-17-25-22)19-7-5-6-18(24)15-19/h5-7,15-17H,3-4,8-14H2,1-2H3
InChIKeyLJQIBTYDLPGPNK-UHFFFAOYSA-N
XLogP3.24
TPSA70.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.99
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-chloro-1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 108771368
4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N,N-diethylpiperazine-1-carboxamide
CID 108749515
1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 108771366
1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone
CID 108771341
1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione
CID 108749520
[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(2,5-dichlorophenyl)methanone
CID 108749460
(E)-3-(4-chlorophenyl)-1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 108771347
(4-bromophenyl)-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 108749560
[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-(3-fluorophenyl)methanone
CID 108749495
2-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]quinoxaline
CID 108776833
4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclohexylpiperazine-1-carbothioamide
CID 108784423
(4-chloro-3-nitrophenyl)-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 108749471

Frequently Asked Questions

What is the IUPAC name of 3-[butyl(methyl)amino]-1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-[butyl(methyl)amino]-1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one (CID 108749536) is 3-[butyl(methyl)amino]-1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-[butyl(methyl)amino]-1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-[butyl(methyl)amino]-1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one is CCCCN(C)CCC(=O)N1CCN(c2ncnc3c2cnn3-c2cccc(Cl)c2)CC1.
What is the InChIKey of 3-[butyl(methyl)amino]-1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The InChIKey is LJQIBTYDLPGPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN7O/c1-3-4-9-28(2)10-8-21(32)29-11-13-30(14-12-29)22-20-16-27-31(23(20)26-17-25-22)19-7-5-6-18(24)15-19/h5-7,15-17H,3-4,8-14H2,1-2H3.
What are the key properties of 3-[butyl(methyl)amino]-1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
3-[butyl(methyl)amino]-1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one has a molecular weight of 455.99 g/mol, XLogP of 3.24, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butyl(methyl)amino]-1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 108749536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).