1-[2-[[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3-propylurea

C20H26ClN7O2 — CID 42679168

IUPAC1-[2-[[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3-propylurea
SMILESCCCNC(=O)NCCNc1nc(COC)nc2c1c(C)nn2-c1cccc(Cl)c1
InChIInChI=1S/C20H26ClN7O2/c1-4-8-23-20(29)24-10-9-22-18-17-13(2)27-28(15-7-5-6-14(21)11-15)19(17)26-16(25-18)12-30-3/h5-7,11H,4,8-10,12H2,1-3H3,(H,22,25,26)(H2,23,24,29)
InChIKeyGJSIFSQXMGOGPE-UHFFFAOYSA-N
MW431.93 g/mol
LogP3.04
Rot. Bonds9

About 1-[2-[[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3-propylurea

1-[2-[[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3-propylurea (PubChem CID 42679168) has the molecular formula C20H26ClN7O2 and a molecular weight of 431.93 g/mol. Its IUPAC name is 1-[2-[[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3-propylurea.

Molecular Properties

Compound Name1-[2-[[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3-propylurea
PubChem CID42679168
Molecular FormulaC20H26ClN7O2
Molecular Weight431.93 g/mol
Exact Mass431.18
IUPAC Name1-[2-[[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3-propylurea
SMILESCCCNC(=O)NCCNc1nc(COC)nc2c1c(C)nn2-c1cccc(Cl)c1
InChIInChI=1S/C20H26ClN7O2/c1-4-8-23-20(29)24-10-9-22-18-17-13(2)27-28(15-7-5-6-14(21)11-15)19(17)26-16(25-18)12-30-3/h5-7,11H,4,8-10,12H2,1-3H3,(H,22,25,26)(H2,23,24,29)
InChIKeyGJSIFSQXMGOGPE-UHFFFAOYSA-N
XLogP3.04
TPSA105.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.93
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N1-(3-chlorophenyl)-2-(1,3,4-trimethyl-1H-pyrazolo[3,4-b]pyridin-6-yl)hydrazine-1-carboxamide
CID 2820402
3-(4-chlorophenyl)-2,5-dimethyl-N-(2-morpholinoethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 665379
3-[2-(4-chlorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-(3-methoxypropyl)propanamide
CID 16008428
1-(4-chlorophenyl)-N-(2-methoxyethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 661032
1-(4-chlorophenyl)-N-(1-methoxypropan-2-yl)-4-pyrazolo[3,4-d]pyrimidinamine
CID 661257
1-(4-chlorophenyl)-N-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 1307598
N-{3-[4-(3-Chlorophenyl)piperazin-1-YL]propyl}-3-{2,5,7-trimethyl-[1,2,4]triazolo[1,5-A]pyrimidin-6-YL}propanamide
CID 3244686
1-(3-chlorophenyl)-N-(1-methoxypropan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 16033936
N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 9101159
N-(2-chlorobenzyl)-2-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide
CID 3390597
[2-[(4-Chlorophenyl)methylamino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 7459531
1-(3-chlorophenyl)-N-[3-(morpholin-4-yl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 16033940

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3-propylurea?
The IUPAC name of 1-[2-[[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3-propylurea (CID 42679168) is 1-[2-[[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3-propylurea.
What is the SMILES notation for 1-[2-[[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3-propylurea?
The canonical SMILES for 1-[2-[[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3-propylurea is CCCNC(=O)NCCNc1nc(COC)nc2c1c(C)nn2-c1cccc(Cl)c1.
What is the InChIKey of 1-[2-[[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3-propylurea?
The InChIKey is GJSIFSQXMGOGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN7O2/c1-4-8-23-20(29)24-10-9-22-18-17-13(2)27-28(15-7-5-6-14(21)11-15)19(17)26-16(25-18)12-30-3/h5-7,11H,4,8-10,12H2,1-3H3,(H,22,25,26)(H2,23,24,29).
What are the key properties of 1-[2-[[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3-propylurea?
1-[2-[[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3-propylurea has a molecular weight of 431.93 g/mol, XLogP of 3.04, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-3-propylurea is sourced from PubChem (CID 42679168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).