4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-ethyl-1,4-diazepane-1-carboxamide

C24H32ClN7O — CID 46074524

IUPAC4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-ethyl-1,4-diazepane-1-carboxamide
SMILESCCNC(=O)N1CCCN(c2nc(CCC(C)C)nc3c2cnn3-c2cccc(Cl)c2)CC1
InChIInChI=1S/C24H32ClN7O/c1-4-26-24(33)31-12-6-11-30(13-14-31)22-20-16-27-32(19-8-5-7-18(25)15-19)23(20)29-21(28-22)10-9-17(2)3/h5,7-8,15-17H,4,6,9-14H2,1-3H3,(H,26,33)
InChIKeyOSPJWAATFOJRGO-UHFFFAOYSA-N
MW470.02 g/mol
LogP4.30
Rot. Bonds6

About 4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-ethyl-1,4-diazepane-1-carboxamide

4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-ethyl-1,4-diazepane-1-carboxamide (PubChem CID 46074524) has the molecular formula C24H32ClN7O and a molecular weight of 470.02 g/mol. Its IUPAC name is 4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-ethyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-ethyl-1,4-diazepane-1-carboxamide
PubChem CID46074524
Molecular FormulaC24H32ClN7O
Molecular Weight470.02 g/mol
Exact Mass469.24
IUPAC Name4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-ethyl-1,4-diazepane-1-carboxamide
SMILESCCNC(=O)N1CCCN(c2nc(CCC(C)C)nc3c2cnn3-c2cccc(Cl)c2)CC1
InChIInChI=1S/C24H32ClN7O/c1-4-26-24(33)31-12-6-11-30(13-14-31)22-20-16-27-32(19-8-5-7-18(25)15-19)23(20)29-21(28-22)10-9-17(2)3/h5,7-8,15-17H,4,6,9-14H2,1-3H3,(H,26,33)
InChIKeyOSPJWAATFOJRGO-UHFFFAOYSA-N
XLogP4.30
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.02
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 46074484
4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-(3-methylphenyl)-1,4-diazepane-1-carboxamide
CID 46074530
[4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-cyclobutylmethanone
CID 46074503
4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-cyclohexylpiperazine-1-carboxamide
CID 46074517
4-[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[5,4-d]pyrimidin-4-yl]-N-ethyl-1,4-diazepane-1-carboxamide
CID 42673770
[4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-cyclopentylmethanone
CID 46074460
(4-tert-butylphenyl)-[4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 83280186
4-[1-(3-chlorophenyl)-6-methylpyrazolo[5,4-d]pyrimidin-4-yl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 42673766
(2R)-2-chloro-1-[4-(1-phenyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-one
CID 93126543
(2R)-2-chloro-1-[4-(1-phenyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 93126529
4-[6-[(2R)-butan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-N-propyl-1,4-diazepane-1-carboxamide
CID 93140983
4-[6-[(2S)-butan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-N-propyl-1,4-diazepane-1-carboxamide
CID 93140982

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-ethyl-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-ethyl-1,4-diazepane-1-carboxamide (CID 46074524) is 4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-ethyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-ethyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-ethyl-1,4-diazepane-1-carboxamide is CCNC(=O)N1CCCN(c2nc(CCC(C)C)nc3c2cnn3-c2cccc(Cl)c2)CC1.
What is the InChIKey of 4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-ethyl-1,4-diazepane-1-carboxamide?
The InChIKey is OSPJWAATFOJRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN7O/c1-4-26-24(33)31-12-6-11-30(13-14-31)22-20-16-27-32(19-8-5-7-18(25)15-19)23(20)29-21(28-22)10-9-17(2)3/h5,7-8,15-17H,4,6,9-14H2,1-3H3,(H,26,33).
What are the key properties of 4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-ethyl-1,4-diazepane-1-carboxamide?
4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-ethyl-1,4-diazepane-1-carboxamide has a molecular weight of 470.02 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-ethyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 46074524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).