[3-[(3-chlorophenyl)methyl]-5-[3-(dimethylcarbamoyl)-4-(morpholine-4-carbonylamino)phenyl]pyrazolo[3,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate

C33H37ClN6O5 — CID 68662423

IUPAC[3-[(3-chlorophenyl)methyl]-5-[3-(dimethylcarbamoyl)-4-(morpholine-4-carbonylamino)phenyl]pyrazolo[3,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate
SMILESCN(C)C(=O)c1cc(-c2cnc3c(c2)c(Cc2cccc(Cl)c2)nn3COC(=O)C(C)(C)C)ccc1NC(=O)N1CCOCC1
InChIInChI=1S/C33H37ClN6O5/c1-33(2,3)31(42)45-20-40-29-25(28(37-40)16-21-7-6-8-24(34)15-21)18-23(19-35-29)22-9-10-27(26(17-22)30(41)38(4)5)36-32(43)39-11-13-44-14-12-39/h6-10,15,17-19H,11-14,16,20H2,1-5H3,(H,36,43)
InChIKeyWKHLNRVYDLZGLN-UHFFFAOYSA-N
MW633.15 g/mol
LogP5.46
Rot. Bonds7

About [3-[(3-chlorophenyl)methyl]-5-[3-(dimethylcarbamoyl)-4-(morpholine-4-carbonylamino)phenyl]pyrazolo[3,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate

[3-[(3-chlorophenyl)methyl]-5-[3-(dimethylcarbamoyl)-4-(morpholine-4-carbonylamino)phenyl]pyrazolo[3,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 68662423) has the molecular formula C33H37ClN6O5 and a molecular weight of 633.15 g/mol. Its IUPAC name is [3-[(3-chlorophenyl)methyl]-5-[3-(dimethylcarbamoyl)-4-(morpholine-4-carbonylamino)phenyl]pyrazolo[3,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-[(3-chlorophenyl)methyl]-5-[3-(dimethylcarbamoyl)-4-(morpholine-4-carbonylamino)phenyl]pyrazolo[3,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate
PubChem CID68662423
Molecular FormulaC33H37ClN6O5
Molecular Weight633.15 g/mol
Exact Mass632.25
IUPAC Name[3-[(3-chlorophenyl)methyl]-5-[3-(dimethylcarbamoyl)-4-(morpholine-4-carbonylamino)phenyl]pyrazolo[3,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate
SMILESCN(C)C(=O)c1cc(-c2cnc3c(c2)c(Cc2cccc(Cl)c2)nn3COC(=O)C(C)(C)C)ccc1NC(=O)N1CCOCC1
InChIInChI=1S/C33H37ClN6O5/c1-33(2,3)31(42)45-20-40-29-25(28(37-40)16-21-7-6-8-24(34)15-21)18-23(19-35-29)22-9-10-27(26(17-22)30(41)38(4)5)36-32(43)39-11-13-44-14-12-39/h6-10,15,17-19H,11-14,16,20H2,1-5H3,(H,36,43)
InChIKeyWKHLNRVYDLZGLN-UHFFFAOYSA-N
XLogP5.46
TPSA118.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.15
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[3-[(3-chlorophenyl)methyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-N,2-N-dimethylbenzene-1,2-dicarboxamide
CID 68662294
N,N-dimethyl-3-[5-[3-(morpholine-4-carbonyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]benzamide;N,N-dimethyl-3-[5-[3-(morpholine-4-carbonyl)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-3-yl]benzamide;[3-[3-iodo-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone
CID 160529452
[6-chloro-4-[(3-ethoxyphenyl)methylamino]quinolin-3-yl]-morpholin-4-ylmethanone
CID 53333938
[6-chloro-4-[(3-methylphenyl)methylamino]quinolin-3-yl]-morpholin-4-ylmethanone
CID 53333971
N-[[3-[(morpholine-4-carbonylamino)methyl]phenyl]methyl]morpholine-4-carboxamide
CID 118585548
N-[3-(methoxymethyl)phenyl]morpholine-4-carboxamide
CID 34684605
N-[(3-chlorophenyl)methyl]-2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-1-yl]-2-methylpropanamide
CID 71448531
[5-[2-(3-chlorophenyl)ethylamino]-2-pyridinyl]-morpholin-4-ylmethanone
CID 109184630
2-[[2-(tert-butylamino)acetyl]amino]-N,N-dimethyl-5-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
CID 145491960
N-[2-(2-methylbutan-2-yloxymethyl)phenyl]morpholine-4-carboxamide
CID 122141595
N-[5-[(3-chlorophenyl)methyl]-2-morpholin-4-yl-1,3-thiazol-4-yl]acetamide
CID 43845245
methyl 5-methyl-2-(morpholine-4-carbonylamino)benzoate
CID 79151802

Frequently Asked Questions

What is the IUPAC name of [3-[(3-chlorophenyl)methyl]-5-[3-(dimethylcarbamoyl)-4-(morpholine-4-carbonylamino)phenyl]pyrazolo[3,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [3-[(3-chlorophenyl)methyl]-5-[3-(dimethylcarbamoyl)-4-(morpholine-4-carbonylamino)phenyl]pyrazolo[3,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate (CID 68662423) is [3-[(3-chlorophenyl)methyl]-5-[3-(dimethylcarbamoyl)-4-(morpholine-4-carbonylamino)phenyl]pyrazolo[3,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [3-[(3-chlorophenyl)methyl]-5-[3-(dimethylcarbamoyl)-4-(morpholine-4-carbonylamino)phenyl]pyrazolo[3,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [3-[(3-chlorophenyl)methyl]-5-[3-(dimethylcarbamoyl)-4-(morpholine-4-carbonylamino)phenyl]pyrazolo[3,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate is CN(C)C(=O)c1cc(-c2cnc3c(c2)c(Cc2cccc(Cl)c2)nn3COC(=O)C(C)(C)C)ccc1NC(=O)N1CCOCC1.
What is the InChIKey of [3-[(3-chlorophenyl)methyl]-5-[3-(dimethylcarbamoyl)-4-(morpholine-4-carbonylamino)phenyl]pyrazolo[3,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is WKHLNRVYDLZGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClN6O5/c1-33(2,3)31(42)45-20-40-29-25(28(37-40)16-21-7-6-8-24(34)15-21)18-23(19-35-29)22-9-10-27(26(17-22)30(41)38(4)5)36-32(43)39-11-13-44-14-12-39/h6-10,15,17-19H,11-14,16,20H2,1-5H3,(H,36,43).
What are the key properties of [3-[(3-chlorophenyl)methyl]-5-[3-(dimethylcarbamoyl)-4-(morpholine-4-carbonylamino)phenyl]pyrazolo[3,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate?
[3-[(3-chlorophenyl)methyl]-5-[3-(dimethylcarbamoyl)-4-(morpholine-4-carbonylamino)phenyl]pyrazolo[3,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 633.15 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-chlorophenyl)methyl]-5-[3-(dimethylcarbamoyl)-4-(morpholine-4-carbonylamino)phenyl]pyrazolo[3,4-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 68662423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).