2-(5-formyl-1,5-dihydropyrazol-2-yl)acetic acid;methanol;6-methyl-2-[4-[4-(methylamino)phenyl]sulfanylpiperazin-1-yl]pyrimidine-4-carbonitrile

C24H32N8O4S — CID 176993408

IUPAC2-(5-formyl-1,5-dihydropyrazol-2-yl)acetic acid;methanol;6-methyl-2-[4-[4-(methylamino)phenyl]sulfanylpiperazin-1-yl]pyrimidine-4-carbonitrile
SMILESCNc1ccc(SN2CCN(c3nc(C)cc(C#N)n3)CC2)cc1.CO.O=CC1C=CN(CC(=O)O)N1
InChIInChI=1S/C17H20N6S.C6H8N2O3.CH4O/c1-13-11-15(12-18)21-17(20-13)22-7-9-23(10-8-22)24-16-5-3-14(19-2)4-6-16;9-4-5-1-2-8(7-5)3-6(10)11;1-2/h3-6,11,19H,7-10H2,1-2H3;1-2,4-5,7H,3H2,(H,10,11);2H,1H3
InChIKeyAWLVXIQEIIAXDS-UHFFFAOYSA-N
MW528.64 g/mol
LogP1.11
Rot. Bonds7

About 2-(5-formyl-1,5-dihydropyrazol-2-yl)acetic acid;methanol;6-methyl-2-[4-[4-(methylamino)phenyl]sulfanylpiperazin-1-yl]pyrimidine-4-carbonitrile

2-(5-formyl-1,5-dihydropyrazol-2-yl)acetic acid;methanol;6-methyl-2-[4-[4-(methylamino)phenyl]sulfanylpiperazin-1-yl]pyrimidine-4-carbonitrile (PubChem CID 176993408) has the molecular formula C24H32N8O4S and a molecular weight of 528.64 g/mol. Its IUPAC name is 2-(5-formyl-1,5-dihydropyrazol-2-yl)acetic acid;methanol;6-methyl-2-[4-[4-(methylamino)phenyl]sulfanylpiperazin-1-yl]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-(5-formyl-1,5-dihydropyrazol-2-yl)acetic acid;methanol;6-methyl-2-[4-[4-(methylamino)phenyl]sulfanylpiperazin-1-yl]pyrimidine-4-carbonitrile
PubChem CID176993408
Molecular FormulaC24H32N8O4S
Molecular Weight528.64 g/mol
Exact Mass528.23
IUPAC Name2-(5-formyl-1,5-dihydropyrazol-2-yl)acetic acid;methanol;6-methyl-2-[4-[4-(methylamino)phenyl]sulfanylpiperazin-1-yl]pyrimidine-4-carbonitrile
SMILESCNc1ccc(SN2CCN(c3nc(C)cc(C#N)n3)CC2)cc1.CO.O=CC1C=CN(CC(=O)O)N1
InChIInChI=1S/C17H20N6S.C6H8N2O3.CH4O/c1-13-11-15(12-18)21-17(20-13)22-7-9-23(10-8-22)24-16-5-3-14(19-2)4-6-16;9-4-5-1-2-8(7-5)3-6(10)11;1-2/h3-6,11,19H,7-10H2,1-2H3;1-2,4-5,7H,3H2,(H,10,11);2H,1H3
InChIKeyAWLVXIQEIIAXDS-UHFFFAOYSA-N
XLogP1.11
TPSA157.95 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.64
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-(5-formyl-1,5-dihydropyrazol-2-yl)acetic acid;methanol;6-methyl-2-[4-[4-(methylamino)phenyl]sulfanylpiperazin-1-yl]pyrimidine-4-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

N-[4-[4-(4-cyano-6-methylpyrimidin-2-yl)piperazin-1-yl]sulfanylphenyl]-2-[methyl(methylsulfanyl)amino]benzamide;methanamine
CID 176993556
2-[4-(2,3-dihydro-1H-indol-5-ylsulfanyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile;ethane
CID 176938421
methyl 4-(4-cyano-6-methylpyrimidin-2-yl)piperazine-1-carboxylate
CID 110404220
2-[1-(4-cyano-6-methylpyrimidin-2-yl)pyrrolidin-3-yl]acetic acid
CID 107543051
4-(4-cyano-6-methylpyrimidin-2-yl)-N-cyclohexylpiperazine-1-carboxamide
CID 110404200
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
6-methyl-2-[4-(methylaminomethyl)piperidin-1-yl]pyrimidine-4-carbonitrile
CID 107552489
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 110383480
1-(4-cyano-6-methylpyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid
CID 107542961
1-(4-cyano-6-methylpyrimidin-2-yl)-4-ethylpiperidine-4-carboxylic acid
CID 107542962
2-[4-(cyanomethyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 107543240
N-[3-[4-(4-cyano-6-methylpyrimidin-2-yl)piperazin-1-yl]-3-oxopropyl]acetamide
CID 110426660

Frequently Asked Questions

What is the IUPAC name of 2-(5-formyl-1,5-dihydropyrazol-2-yl)acetic acid;methanol;6-methyl-2-[4-[4-(methylamino)phenyl]sulfanylpiperazin-1-yl]pyrimidine-4-carbonitrile?
The IUPAC name of 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) is 2-(5-formyl-1,5-dihydropyrazol-2-yl)acetic acid;methanol;6-methyl-2-[4-[4-(methylamino)phenyl]sulfanylpiperazin-1-yl]pyrimidine-4-carbonitrile.
What is the SMILES notation for 2-(5-formyl-1,5-dihydropyrazol-2-yl)acetic acid;methanol;6-methyl-2-[4-[4-(methylamino)phenyl]sulfanylpiperazin-1-yl]pyrimidine-4-carbonitrile?
The canonical SMILES for 2-(5-formyl-1,5-dihydropyrazol-2-yl)acetic acid;methanol;6-methyl-2-[4-[4-(methylamino)phenyl]sulfanylpiperazin-1-yl]pyrimidine-4-carbonitrile is CNc1ccc(SN2CCN(c3nc(C)cc(C#N)n3)CC2)cc1.CO.O=CC1C=CN(CC(=O)O)N1.
What is the InChIKey of 2-(5-formyl-1,5-dihydropyrazol-2-yl)acetic acid;methanol;6-methyl-2-[4-[4-(methylamino)phenyl]sulfanylpiperazin-1-yl]pyrimidine-4-carbonitrile?
The InChIKey is AWLVXIQEIIAXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6S.C6H8N2O3.CH4O/c1-13-11-15(12-18)21-17(20-13)22-7-9-23(10-8-22)24-16-5-3-14(19-2)4-6-16;9-4-5-1-2-8(7-5)3-6(10)11;1-2/h3-6,11,19H,7-10H2,1-2H3;1-2,4-5,7H,3H2,(H,10,11);2H,1H3.
What are the key properties of 2-(5-formyl-1,5-dihydropyrazol-2-yl)acetic acid;methanol;6-methyl-2-[4-[4-(methylamino)phenyl]sulfanylpiperazin-1-yl]pyrimidine-4-carbonitrile?
2-(5-formyl-1,5-dihydropyrazol-2-yl)acetic acid;methanol;6-methyl-2-[4-[4-(methylamino)phenyl]sulfanylpiperazin-1-yl]pyrimidine-4-carbonitrile has a molecular weight of 528.64 g/mol, XLogP of 1.11, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-formyl-1,5-dihydropyrazol-2-yl)acetic acid;methanol;6-methyl-2-[4-[4-(methylamino)phenyl]sulfanylpiperazin-1-yl]pyrimidine-4-carbonitrile is sourced from PubChem (CID 176993408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).