(Z)-2-[1-[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]ethenylsulfanyl]-N-(2-methyl-3-pyridinyl)but-2-enamide

C23H31N7OS — CID 146564203

IUPAC(Z)-2-[1-[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]ethenylsulfanyl]-N-(2-methyl-3-pyridinyl)but-2-enamide
SMILESC=C(Nc1cc(N2CCN(CC)CC2)nc(C)n1)S/C(=C\C)C(=O)Nc1cccnc1C
InChIInChI=1S/C23H31N7OS/c1-6-20(23(31)28-19-9-8-10-24-16(19)3)32-18(5)27-21-15-22(26-17(4)25-21)30-13-11-29(7-2)12-14-30/h6,8-10,15H,5,7,11-14H2,1-4H3,(H,28,31)(H,25,26,27)/b20-6-
InChIKeyUOPFZXJOZWNBQU-IOXNKQMXSA-N
MW453.62 g/mol
LogP3.79
Rot. Bonds8

About (Z)-2-[1-[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]ethenylsulfanyl]-N-(2-methyl-3-pyridinyl)but-2-enamide

(Z)-2-[1-[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]ethenylsulfanyl]-N-(2-methyl-3-pyridinyl)but-2-enamide (PubChem CID 146564203) has the molecular formula C23H31N7OS and a molecular weight of 453.62 g/mol. Its IUPAC name is (Z)-2-[1-[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]ethenylsulfanyl]-N-(2-methyl-3-pyridinyl)but-2-enamide.

Molecular Properties

Compound Name(Z)-2-[1-[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]ethenylsulfanyl]-N-(2-methyl-3-pyridinyl)but-2-enamide
PubChem CID146564203
Molecular FormulaC23H31N7OS
Molecular Weight453.62 g/mol
Exact Mass453.23
IUPAC Name(Z)-2-[1-[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]ethenylsulfanyl]-N-(2-methyl-3-pyridinyl)but-2-enamide
SMILESC=C(Nc1cc(N2CCN(CC)CC2)nc(C)n1)S/C(=C\C)C(=O)Nc1cccnc1C
InChIInChI=1S/C23H31N7OS/c1-6-20(23(31)28-19-9-8-10-24-16(19)3)32-18(5)27-21-15-22(26-17(4)25-21)30-13-11-29(7-2)12-14-30/h6,8-10,15H,5,7,11-14H2,1-4H3,(H,28,31)(H,25,26,27)/b20-6-
InChIKeyUOPFZXJOZWNBQU-IOXNKQMXSA-N
XLogP3.79
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.62
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-[1-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]ethenylsulfanyl]-N-(2-hydroxy-6-methylphenyl)but-2-enamide
CID 146210301
(Z)-2-[[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]methylsulfanyl]-3-(methylideneamino)prop-2-enal
CID 144752977
N-(4-bromo-2-methylphenyl)-6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-amine
CID 112870959
N-(2,5-dimethylphenyl)-6-(4-ethylpiperazin-1-yl)-2-methylpyrimidine-4-carboxamide
CID 109367223
ethyl 4-[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]piperazine-1-carboxylate
CID 112870858
6-(4-ethylpiperazin-1-yl)-2-methyl-N-propan-2-ylpyrimidine-4-carboxamide
CID 109360588
N-(2-ethylphenyl)-2-methyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 112875594
4-[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112870818
(Z)-3-amino-N-(6-chloro-2-methylcyclohexa-1,3-dien-1-yl)-2-[1-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]ethenylsulfanyl]prop-2-enamide
CID 89032640
2-methyl-N-(2-methylphenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 112875520
N-butyl-6-(4-ethylpiperazin-1-yl)-2-methylpyrimidine-4-carboxamide
CID 109361753
6-(4-ethylpiperazin-1-yl)-2-methyl-N-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 109367265

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[1-[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]ethenylsulfanyl]-N-(2-methyl-3-pyridinyl)but-2-enamide?
The IUPAC name of (Z)-2-[1-[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]ethenylsulfanyl]-N-(2-methyl-3-pyridinyl)but-2-enamide (CID 146564203) is (Z)-2-[1-[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]ethenylsulfanyl]-N-(2-methyl-3-pyridinyl)but-2-enamide.
What is the SMILES notation for (Z)-2-[1-[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]ethenylsulfanyl]-N-(2-methyl-3-pyridinyl)but-2-enamide?
The canonical SMILES for (Z)-2-[1-[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]ethenylsulfanyl]-N-(2-methyl-3-pyridinyl)but-2-enamide is C=C(Nc1cc(N2CCN(CC)CC2)nc(C)n1)S/C(=C\C)C(=O)Nc1cccnc1C.
What is the InChIKey of (Z)-2-[1-[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]ethenylsulfanyl]-N-(2-methyl-3-pyridinyl)but-2-enamide?
The InChIKey is UOPFZXJOZWNBQU-IOXNKQMXSA-N. The full InChI is InChI=1S/C23H31N7OS/c1-6-20(23(31)28-19-9-8-10-24-16(19)3)32-18(5)27-21-15-22(26-17(4)25-21)30-13-11-29(7-2)12-14-30/h6,8-10,15H,5,7,11-14H2,1-4H3,(H,28,31)(H,25,26,27)/b20-6-.
What are the key properties of (Z)-2-[1-[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]ethenylsulfanyl]-N-(2-methyl-3-pyridinyl)but-2-enamide?
(Z)-2-[1-[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]ethenylsulfanyl]-N-(2-methyl-3-pyridinyl)but-2-enamide has a molecular weight of 453.62 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[1-[[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]ethenylsulfanyl]-N-(2-methyl-3-pyridinyl)but-2-enamide is sourced from PubChem (CID 146564203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).