[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)methanone

C20H21ClN6O3S — CID 139898155

IUPAC[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)methanone
SMILESCN1Cc2cnc(C(=O)N3CCN(S(=O)(=O)c4cc5cc(Cl)ccc5[nH]4)CC3)nc2C1
InChIInChI=1S/C20H21ClN6O3S/c1-25-11-14-10-22-19(24-17(14)12-25)20(28)26-4-6-27(7-5-26)31(29,30)18-9-13-8-15(21)2-3-16(13)23-18/h2-3,8-10,23H,4-7,11-12H2,1H3
InChIKeyKZBHBAHGLJSVTI-UHFFFAOYSA-N
MW460.95 g/mol
LogP1.70
Rot. Bonds3

About [4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)methanone

[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)methanone (PubChem CID 139898155) has the molecular formula C20H21ClN6O3S and a molecular weight of 460.95 g/mol. Its IUPAC name is [4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)methanone.

Molecular Properties

Compound Name[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)methanone
PubChem CID139898155
Molecular FormulaC20H21ClN6O3S
Molecular Weight460.95 g/mol
Exact Mass460.11
IUPAC Name[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)methanone
SMILESCN1Cc2cnc(C(=O)N3CCN(S(=O)(=O)c4cc5cc(Cl)ccc5[nH]4)CC3)nc2C1
InChIInChI=1S/C20H21ClN6O3S/c1-25-11-14-10-22-19(24-17(14)12-25)20(28)26-4-6-27(7-5-26)31(29,30)18-9-13-8-15(21)2-3-16(13)23-18/h2-3,8-10,23H,4-7,11-12H2,1H3
InChIKeyKZBHBAHGLJSVTI-UHFFFAOYSA-N
XLogP1.70
TPSA102.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.95
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(5-chloro-1H-indol-2-yl)sulfonyl]-N-methyl-1-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2-carbonyl)piperazine-2-carboxamide
CID 22710629
[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(5-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-2-yl)methanone
CID 139897535
[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-[5-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]methanone
CID 22709889
[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(5-methyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-2-yl)methanethione
CID 139897470
[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-[5-[3-(dimethylamino)propyl]-1,3-thiazol-2-yl]methanone
CID 22710388
[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(2,3-dihydro-1H-isoindol-5-yl)methanone
CID 22710734
[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-d]pyridazin-2-yl)methanone
CID 139897694
[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-[5-(1-methylpiperidin-2-yl)-1,3-thiazol-2-yl]methanone
CID 22711289
tert-butyl 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]-2-(methylcarbamoyl)piperazine-1-carbonyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 22711518
tert-butyl 5-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazine-1-carbonyl]-1,3-dihydroisoindole-2-carboxylate
CID 22710672
4-[(5-chloro-1H-indol-2-yl)sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carboxylic acid
CID 139897988
tert-butyl 2-[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazine-1-carbonyl]-6,7-dihydro-5H-thieno[3,2-b]pyridine-4-carboxylate
CID 139897752

Frequently Asked Questions

What is the IUPAC name of [4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)methanone?
The IUPAC name of [4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)methanone (CID 139898155) is [4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)methanone.
What is the SMILES notation for [4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)methanone?
The canonical SMILES for [4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)methanone is CN1Cc2cnc(C(=O)N3CCN(S(=O)(=O)c4cc5cc(Cl)ccc5[nH]4)CC3)nc2C1.
What is the InChIKey of [4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)methanone?
The InChIKey is KZBHBAHGLJSVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6O3S/c1-25-11-14-10-22-19(24-17(14)12-25)20(28)26-4-6-27(7-5-26)31(29,30)18-9-13-8-15(21)2-3-16(13)23-18/h2-3,8-10,23H,4-7,11-12H2,1H3.
What are the key properties of [4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)methanone?
[4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)methanone has a molecular weight of 460.95 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-1-yl]-(6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)methanone is sourced from PubChem (CID 139898155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).