2-[4-[[1-[1-(3-aminopropyl)-5-(methylsulfanylamino)pyrazole-4-carbonyl]-2,3-dihydroindol-5-yl]sulfanyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile

C26H32N10OS2 — CID 176938420

IUPAC2-[4-[[1-[1-(3-aminopropyl)-5-(methylsulfanylamino)pyrazole-4-carbonyl]-2,3-dihydroindol-5-yl]sulfanyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
SMILESCSNc1c(C(=O)N2CCc3cc(SN4CCN(c5nc(C)cc(C#N)n5)CC4)ccc32)cnn1CCCN
InChIInChI=1S/C26H32N10OS2/c1-18-14-20(16-28)31-26(30-18)33-10-12-34(13-11-33)39-21-4-5-23-19(15-21)6-9-35(23)25(37)22-17-29-36(8-3-7-27)24(22)32-38-2/h4-5,14-15,17,32H,3,6-13,27H2,1-2H3
InChIKeyOLMXWHCLFCIDAS-UHFFFAOYSA-N
MW564.75 g/mol
LogP2.92
Rot. Bonds9

About 2-[4-[[1-[1-(3-aminopropyl)-5-(methylsulfanylamino)pyrazole-4-carbonyl]-2,3-dihydroindol-5-yl]sulfanyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile

2-[4-[[1-[1-(3-aminopropyl)-5-(methylsulfanylamino)pyrazole-4-carbonyl]-2,3-dihydroindol-5-yl]sulfanyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile (PubChem CID 176938420) has the molecular formula C26H32N10OS2 and a molecular weight of 564.75 g/mol. Its IUPAC name is 2-[4-[[1-[1-(3-aminopropyl)-5-(methylsulfanylamino)pyrazole-4-carbonyl]-2,3-dihydroindol-5-yl]sulfanyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-[4-[[1-[1-(3-aminopropyl)-5-(methylsulfanylamino)pyrazole-4-carbonyl]-2,3-dihydroindol-5-yl]sulfanyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
PubChem CID176938420
Molecular FormulaC26H32N10OS2
Molecular Weight564.75 g/mol
Exact Mass564.22
IUPAC Name2-[4-[[1-[1-(3-aminopropyl)-5-(methylsulfanylamino)pyrazole-4-carbonyl]-2,3-dihydroindol-5-yl]sulfanyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
SMILESCSNc1c(C(=O)N2CCc3cc(SN4CCN(c5nc(C)cc(C#N)n5)CC4)ccc32)cnn1CCCN
InChIInChI=1S/C26H32N10OS2/c1-18-14-20(16-28)31-26(30-18)33-10-12-34(13-11-33)39-21-4-5-23-19(15-21)6-9-35(23)25(37)22-17-29-36(8-3-7-27)24(22)32-38-2/h4-5,14-15,17,32H,3,6-13,27H2,1-2H3
InChIKeyOLMXWHCLFCIDAS-UHFFFAOYSA-N
XLogP2.92
TPSA132.23 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.75
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[4-[[1-[1-(3-aminopropyl)-5-(methylsulfanylamino)pyrazole-4-carbonyl]-2,3-dihydroindol-5-yl]sulfanyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile with MolForge

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Related Compounds

[5-[4-[4-[ethyl(methyl)amino]-6-methylpyrimidin-2-yl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]-[2-[methyl(methylsulfanyl)amino]phenyl]methanone
CID 176938412
2-[4-(2,3-dihydro-1H-indol-5-ylsulfanyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile;ethane
CID 176938421
N-[4-[4-(4-cyano-6-methylpyrimidin-2-yl)piperazin-1-yl]sulfanylphenyl]-2-[methyl(methylsulfanyl)amino]benzamide;methanamine
CID 176993556
2-(5-formyl-1,5-dihydropyrazol-2-yl)acetic acid;methanol;6-methyl-2-[4-[4-(methylamino)phenyl]sulfanylpiperazin-1-yl]pyrimidine-4-carbonitrile
CID 176993408
methyl 4-(4-cyano-6-methylpyrimidin-2-yl)piperazine-1-carboxylate
CID 110404220
N-[3-[4-(4-cyano-6-methylpyrimidin-2-yl)piperazin-1-yl]-3-oxopropyl]acetamide
CID 110426660
[5-[4-[4-(difluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]-[2-[methyl(methylsulfanyl)amino]phenyl]methanone
CID 176938285
2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 110404182
2-[4-(4-methoxybenzoyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 110404178
[5-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)methanone
CID 169172251
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 110383480
2-[4-(cyanomethyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 107543240

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-[1-(3-aminopropyl)-5-(methylsulfanylamino)pyrazole-4-carbonyl]-2,3-dihydroindol-5-yl]sulfanyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile?
The IUPAC name of 2-[4-[[1-[1-(3-aminopropyl)-5-(methylsulfanylamino)pyrazole-4-carbonyl]-2,3-dihydroindol-5-yl]sulfanyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile (CID 176938420) is 2-[4-[[1-[1-(3-aminopropyl)-5-(methylsulfanylamino)pyrazole-4-carbonyl]-2,3-dihydroindol-5-yl]sulfanyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile.
What is the SMILES notation for 2-[4-[[1-[1-(3-aminopropyl)-5-(methylsulfanylamino)pyrazole-4-carbonyl]-2,3-dihydroindol-5-yl]sulfanyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile?
The canonical SMILES for 2-[4-[[1-[1-(3-aminopropyl)-5-(methylsulfanylamino)pyrazole-4-carbonyl]-2,3-dihydroindol-5-yl]sulfanyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile is CSNc1c(C(=O)N2CCc3cc(SN4CCN(c5nc(C)cc(C#N)n5)CC4)ccc32)cnn1CCCN.
What is the InChIKey of 2-[4-[[1-[1-(3-aminopropyl)-5-(methylsulfanylamino)pyrazole-4-carbonyl]-2,3-dihydroindol-5-yl]sulfanyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile?
The InChIKey is OLMXWHCLFCIDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N10OS2/c1-18-14-20(16-28)31-26(30-18)33-10-12-34(13-11-33)39-21-4-5-23-19(15-21)6-9-35(23)25(37)22-17-29-36(8-3-7-27)24(22)32-38-2/h4-5,14-15,17,32H,3,6-13,27H2,1-2H3.
What are the key properties of 2-[4-[[1-[1-(3-aminopropyl)-5-(methylsulfanylamino)pyrazole-4-carbonyl]-2,3-dihydroindol-5-yl]sulfanyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile?
2-[4-[[1-[1-(3-aminopropyl)-5-(methylsulfanylamino)pyrazole-4-carbonyl]-2,3-dihydroindol-5-yl]sulfanyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile has a molecular weight of 564.75 g/mol, XLogP of 2.92, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-[1-(3-aminopropyl)-5-(methylsulfanylamino)pyrazole-4-carbonyl]-2,3-dihydroindol-5-yl]sulfanyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile is sourced from PubChem (CID 176938420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).