(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

C21H28ClN7OS — CID 89032640

IUPAC(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
SMILESC=C(Nc1cc(N2CCNCC2)nc(C)n1)S/C(=C\N)C(=O)NC1=C(C)C=CCC1Cl
InChIInChI=1S/C21H28ClN7OS/c1-13-5-4-6-16(22)20(13)28-21(30)17(12-23)31-15(3)27-18-11-19(26-14(2)25-18)29-9-7-24-8-10-29/h4-5,11-12,16,24H,3,6-10,23H2,1-2H3,(H,28,30)(H,25,26,27)/b17-12-
InChIKeyRJZQXOFBAQSUCX-ATVHPVEESA-N
MW462.02 g/mol
LogP2.57
Rot. Bonds7

About (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

(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 (PubChem CID 89032640) has the molecular formula C21H28ClN7OS and a molecular weight of 462.02 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID89032640
Molecular FormulaC21H28ClN7OS
Molecular Weight462.02 g/mol
Exact Mass461.18
IUPAC Name(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
SMILESC=C(Nc1cc(N2CCNCC2)nc(C)n1)S/C(=C\N)C(=O)NC1=C(C)C=CCC1Cl
InChIInChI=1S/C21H28ClN7OS/c1-13-5-4-6-16(22)20(13)28-21(30)17(12-23)31-15(3)27-18-11-19(26-14(2)25-18)29-9-7-24-8-10-29/h4-5,11-12,16,24H,3,6-10,23H2,1-2H3,(H,28,30)(H,25,26,27)/b17-12-
InChIKeyRJZQXOFBAQSUCX-ATVHPVEESA-N
XLogP2.57
TPSA108.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.02
LogP ≤ 52.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(Nc1cc(N2CCNCC2)nc(C)n1)S/C(=C\N)C(=O)NC1=C(C)C=CCC1Cl.
What is the InChIKey of (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?
The InChIKey is RJZQXOFBAQSUCX-ATVHPVEESA-N. The full InChI is InChI=1S/C21H28ClN7OS/c1-13-5-4-6-16(22)20(13)28-21(30)17(12-23)31-15(3)27-18-11-19(26-14(2)25-18)29-9-7-24-8-10-29/h4-5,11-12,16,24H,3,6-10,23H2,1-2H3,(H,28,30)(H,25,26,27)/b17-12-.
What are the key properties of (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?
(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 has a molecular weight of 462.02 g/mol, XLogP of 2.57, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 89032640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).