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

C22H26ClN7O — CID 42673770

IUPAC4-[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[5,4-d]pyrimidin-4-yl]-N-ethyl-1,4-diazepane-1-carboxamide
SMILESCCNC(=O)N1CCCN(c2nc(C3CC3)nc3c2cnn3-c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H26ClN7O/c1-2-24-22(31)29-10-4-9-28(11-12-29)20-18-14-25-30(17-6-3-5-16(23)13-17)21(18)27-19(26-20)15-7-8-15/h3,5-6,13-15H,2,4,7-12H2,1H3,(H,24,31)
InChIKeyDWYKHJVOSVGDBC-UHFFFAOYSA-N
MW439.95 g/mol
LogP3.59
Rot. Bonds4

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

4-[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[5,4-d]pyrimidin-4-yl]-N-ethyl-1,4-diazepane-1-carboxamide (PubChem CID 42673770) has the molecular formula C22H26ClN7O and a molecular weight of 439.95 g/mol. Its IUPAC name is 4-[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[5,4-d]pyrimidin-4-yl]-N-ethyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[5,4-d]pyrimidin-4-yl]-N-ethyl-1,4-diazepane-1-carboxamide
PubChem CID42673770
Molecular FormulaC22H26ClN7O
Molecular Weight439.95 g/mol
Exact Mass439.19
IUPAC Name4-[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[5,4-d]pyrimidin-4-yl]-N-ethyl-1,4-diazepane-1-carboxamide
SMILESCCNC(=O)N1CCCN(c2nc(C3CC3)nc3c2cnn3-c2cccc(Cl)c2)CC1
InChIInChI=1S/C22H26ClN7O/c1-2-24-22(31)29-10-4-9-28(11-12-29)20-18-14-25-30(17-6-3-5-16(23)13-17)21(18)27-19(26-20)15-7-8-15/h3,5-6,13-15H,2,4,7-12H2,1H3,(H,24,31)
InChIKeyDWYKHJVOSVGDBC-UHFFFAOYSA-N
XLogP3.59
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.95
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[1-(3-chlorophenyl)-6-(3-methylbutyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-ethyl-1,4-diazepane-1-carboxamide
CID 46074524
4-[1-(3-chlorophenyl)-6-methylpyrazolo[5,4-d]pyrimidin-4-yl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 42673766
4-[6-cyclopropyl-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide
CID 42675789
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]-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-[6-cyclopropyl-1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]-N-ethyl-1,4-diazepane-1-carboxamide
CID 42675810
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]piperazin-1-yl]-cyclopentylmethanone
CID 46074460
N-[4-[[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[3,4-d]pyrimidin-4-yl]amino]cyclohexyl]propanamide
CID 42674102
1-[4-[6-cyclopropyl-1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one
CID 42675585
[4-(6-cyclohexyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-phenylmethanone
CID 42674111

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[5,4-d]pyrimidin-4-yl]-N-ethyl-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[5,4-d]pyrimidin-4-yl]-N-ethyl-1,4-diazepane-1-carboxamide (CID 42673770) is 4-[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[5,4-d]pyrimidin-4-yl]-N-ethyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[5,4-d]pyrimidin-4-yl]-N-ethyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[5,4-d]pyrimidin-4-yl]-N-ethyl-1,4-diazepane-1-carboxamide is CCNC(=O)N1CCCN(c2nc(C3CC3)nc3c2cnn3-c2cccc(Cl)c2)CC1.
What is the InChIKey of 4-[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[5,4-d]pyrimidin-4-yl]-N-ethyl-1,4-diazepane-1-carboxamide?
The InChIKey is DWYKHJVOSVGDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN7O/c1-2-24-22(31)29-10-4-9-28(11-12-29)20-18-14-25-30(17-6-3-5-16(23)13-17)21(18)27-19(26-20)15-7-8-15/h3,5-6,13-15H,2,4,7-12H2,1H3,(H,24,31).
What are the key properties of 4-[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[5,4-d]pyrimidin-4-yl]-N-ethyl-1,4-diazepane-1-carboxamide?
4-[1-(3-chlorophenyl)-6-cyclopropylpyrazolo[5,4-d]pyrimidin-4-yl]-N-ethyl-1,4-diazepane-1-carboxamide has a molecular weight of 439.95 g/mol, XLogP of 3.59, 4 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-cyclopropylpyrazolo[5,4-d]pyrimidin-4-yl]-N-ethyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 42673770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).