N-(2-chloro-6-methylphenyl)-2-[[2-[2,2-di(prop-2-enoyl)hydrazinyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

C26H28ClN9O3S — CID 131989217

IUPACN-(2-chloro-6-methylphenyl)-2-[[2-[2,2-di(prop-2-enoyl)hydrazinyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
SMILESC=CC(=O)N(Nc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(C)CC2)n1)C(=O)C=C
InChIInChI=1S/C26H28ClN9O3S/c1-5-21(37)36(22(38)6-2)33-25-29-19(14-20(31-25)35-12-10-34(4)11-13-35)30-26-28-15-18(40-26)24(39)32-23-16(3)8-7-9-17(23)27/h5-9,14-15H,1-2,10-13H2,3-4H3,(H,32,39)(H2,28,29,30,31,33)
InChIKeyUJSUOBMPJBAFGK-UHFFFAOYSA-N
MW582.09 g/mol
LogP3.70
Rot. Bonds9

About N-(2-chloro-6-methylphenyl)-2-[[2-[2,2-di(prop-2-enoyl)hydrazinyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

N-(2-chloro-6-methylphenyl)-2-[[2-[2,2-di(prop-2-enoyl)hydrazinyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 131989217) has the molecular formula C26H28ClN9O3S and a molecular weight of 582.09 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[2-[2,2-di(prop-2-enoyl)hydrazinyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-2-[[2-[2,2-di(prop-2-enoyl)hydrazinyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
PubChem CID131989217
Molecular FormulaC26H28ClN9O3S
Molecular Weight582.09 g/mol
Exact Mass581.17
IUPAC NameN-(2-chloro-6-methylphenyl)-2-[[2-[2,2-di(prop-2-enoyl)hydrazinyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
SMILESC=CC(=O)N(Nc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(C)CC2)n1)C(=O)C=C
InChIInChI=1S/C26H28ClN9O3S/c1-5-21(37)36(22(38)6-2)33-25-29-19(14-20(31-25)35-12-10-34(4)11-13-35)30-26-28-15-18(40-26)24(39)32-23-16(3)8-7-9-17(23)27/h5-9,14-15H,1-2,10-13H2,3-4H3,(H,32,39)(H2,28,29,30,31,33)
InChIKeyUJSUOBMPJBAFGK-UHFFFAOYSA-N
XLogP3.70
TPSA135.69 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.09
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[2-[2,2-di(prop-2-enoyl)hydrazinyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[2-[2,2-di(prop-2-enoyl)hydrazinyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (CID 131989217) is N-(2-chloro-6-methylphenyl)-2-[[2-[2,2-di(prop-2-enoyl)hydrazinyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-[[2-[2,2-di(prop-2-enoyl)hydrazinyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[[2-[2,2-di(prop-2-enoyl)hydrazinyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is C=CC(=O)N(Nc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(C)CC2)n1)C(=O)C=C.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[[2-[2,2-di(prop-2-enoyl)hydrazinyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The InChIKey is UJSUOBMPJBAFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN9O3S/c1-5-21(37)36(22(38)6-2)33-25-29-19(14-20(31-25)35-12-10-34(4)11-13-35)30-26-28-15-18(40-26)24(39)32-23-16(3)8-7-9-17(23)27/h5-9,14-15H,1-2,10-13H2,3-4H3,(H,32,39)(H2,28,29,30,31,33).
What are the key properties of N-(2-chloro-6-methylphenyl)-2-[[2-[2,2-di(prop-2-enoyl)hydrazinyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
N-(2-chloro-6-methylphenyl)-2-[[2-[2,2-di(prop-2-enoyl)hydrazinyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 582.09 g/mol, XLogP of 3.70, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-methylphenyl)-2-[[2-[2,2-di(prop-2-enoyl)hydrazinyl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 131989217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).