(E)-N-[2-(4,6-dimethyl-2-piperazin-1-ylpyrimidin-5-yl)sulfanylpyrimidin-4-yl]but-2-enamide

C18H23N7OS — CID 122526793

IUPAC(E)-N-[2-(4,6-dimethyl-2-piperazin-1-ylpyrimidin-5-yl)sulfanylpyrimidin-4-yl]but-2-enamide
SMILESC/C=C/C(=O)Nc1ccnc(Sc2c(C)nc(N3CCNCC3)nc2C)n1
InChIInChI=1S/C18H23N7OS/c1-4-5-15(26)23-14-6-7-20-18(24-14)27-16-12(2)21-17(22-13(16)3)25-10-8-19-9-11-25/h4-7,19H,8-11H2,1-3H3,(H,20,23,24,26)/b5-4+
InChIKeyYCKIVURWWNHFNE-SNAWJCMRSA-N
MW385.50 g/mol
LogP1.96
Rot. Bonds5

About (E)-N-[2-(4,6-dimethyl-2-piperazin-1-ylpyrimidin-5-yl)sulfanylpyrimidin-4-yl]but-2-enamide

(E)-N-[2-(4,6-dimethyl-2-piperazin-1-ylpyrimidin-5-yl)sulfanylpyrimidin-4-yl]but-2-enamide (PubChem CID 122526793) has the molecular formula C18H23N7OS and a molecular weight of 385.50 g/mol. Its IUPAC name is (E)-N-[2-(4,6-dimethyl-2-piperazin-1-ylpyrimidin-5-yl)sulfanylpyrimidin-4-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(4,6-dimethyl-2-piperazin-1-ylpyrimidin-5-yl)sulfanylpyrimidin-4-yl]but-2-enamide
PubChem CID122526793
Molecular FormulaC18H23N7OS
Molecular Weight385.50 g/mol
Exact Mass385.17
IUPAC Name(E)-N-[2-(4,6-dimethyl-2-piperazin-1-ylpyrimidin-5-yl)sulfanylpyrimidin-4-yl]but-2-enamide
SMILESC/C=C/C(=O)Nc1ccnc(Sc2c(C)nc(N3CCNCC3)nc2C)n1
InChIInChI=1S/C18H23N7OS/c1-4-5-15(26)23-14-6-7-20-18(24-14)27-16-12(2)21-17(22-13(16)3)25-10-8-19-9-11-25/h4-7,19H,8-11H2,1-3H3,(H,20,23,24,26)/b5-4+
InChIKeyYCKIVURWWNHFNE-SNAWJCMRSA-N
XLogP1.96
TPSA95.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.50
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[2-(4,6-dimethyl-2-piperazin-1-ylpyrimidin-5-yl)sulfanylpyrimidin-4-yl]but-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-N-[2-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylpyrimidin-4-yl]but-2-enamide
CID 122526495
methyl 2-piperazin-1-ylpyrimidine-4-carboxylate
CID 131596703
3-methyl-N-(4-methyl-2-pyridinyl)-5-piperazin-1-yl-2H-pyrazolo[4,3-d]pyrimidin-7-amine
CID 143455061
5-ethyl-4-methyl-2-piperazin-1-ylpyrimidine
CID 103278300
(E)-N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]but-2-enamide
CID 122526444
2-(1,4-diazepan-1-yl)-N-ethylpyrimidin-4-amine
CID 121204945
3-(but-2-enoylamino)-1H-pyrazole-5-carboxylic acid
CID 77043005
6-(but-2-enoylamino)pyridine-3-carboxylic acid
CID 78969127
1-[4-(4,5-dimethyl-6-piperazin-1-ylpyrimidin-2-yl)-2-pyridinyl]-3-phenylurea
CID 123858033
4-(5-cyclopropyl-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-N-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]oxyethyl]pyridin-2-amine
CID 144599810
2,4-di(piperazin-1-yl)pyrimidine
CID 6610945
(E)-N-[3-[[3-chloro-6-(4-piperazin-1-ylanilino)-2-pyridinyl]oxy]phenyl]but-2-enamide
CID 146696115

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(4,6-dimethyl-2-piperazin-1-ylpyrimidin-5-yl)sulfanylpyrimidin-4-yl]but-2-enamide?
The IUPAC name of (E)-N-[2-(4,6-dimethyl-2-piperazin-1-ylpyrimidin-5-yl)sulfanylpyrimidin-4-yl]but-2-enamide (CID 122526793) is (E)-N-[2-(4,6-dimethyl-2-piperazin-1-ylpyrimidin-5-yl)sulfanylpyrimidin-4-yl]but-2-enamide.
What is the SMILES notation for (E)-N-[2-(4,6-dimethyl-2-piperazin-1-ylpyrimidin-5-yl)sulfanylpyrimidin-4-yl]but-2-enamide?
The canonical SMILES for (E)-N-[2-(4,6-dimethyl-2-piperazin-1-ylpyrimidin-5-yl)sulfanylpyrimidin-4-yl]but-2-enamide is C/C=C/C(=O)Nc1ccnc(Sc2c(C)nc(N3CCNCC3)nc2C)n1.
What is the InChIKey of (E)-N-[2-(4,6-dimethyl-2-piperazin-1-ylpyrimidin-5-yl)sulfanylpyrimidin-4-yl]but-2-enamide?
The InChIKey is YCKIVURWWNHFNE-SNAWJCMRSA-N. The full InChI is InChI=1S/C18H23N7OS/c1-4-5-15(26)23-14-6-7-20-18(24-14)27-16-12(2)21-17(22-13(16)3)25-10-8-19-9-11-25/h4-7,19H,8-11H2,1-3H3,(H,20,23,24,26)/b5-4+.
What are the key properties of (E)-N-[2-(4,6-dimethyl-2-piperazin-1-ylpyrimidin-5-yl)sulfanylpyrimidin-4-yl]but-2-enamide?
(E)-N-[2-(4,6-dimethyl-2-piperazin-1-ylpyrimidin-5-yl)sulfanylpyrimidin-4-yl]but-2-enamide has a molecular weight of 385.50 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(4,6-dimethyl-2-piperazin-1-ylpyrimidin-5-yl)sulfanylpyrimidin-4-yl]but-2-enamide is sourced from PubChem (CID 122526793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).