2-[[2-chloro-6-[3-(2-hydroxyethylamino)propylamino]pyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide

C20H23Cl2N7O2S — CID 130458816

IUPAC2-[[2-chloro-6-[3-(2-hydroxyethylamino)propylamino]pyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide
SMILESCc1cccc(Cl)c1NC(=O)c1cnc(Nc2cc(NCCCNCCO)nc(Cl)n2)s1
InChIInChI=1S/C20H23Cl2N7O2S/c1-12-4-2-5-13(21)17(12)29-18(31)14-11-25-20(32-14)28-16-10-15(26-19(22)27-16)24-7-3-6-23-8-9-30/h2,4-5,10-11,23,30H,3,6-9H2,1H3,(H,29,31)(H2,24,25,26,27,28)
InChIKeyONVVSYRLLBNHIX-UHFFFAOYSA-N
MW496.42 g/mol
LogP3.93
Rot. Bonds11

About 2-[[2-chloro-6-[3-(2-hydroxyethylamino)propylamino]pyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide

2-[[2-chloro-6-[3-(2-hydroxyethylamino)propylamino]pyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide (PubChem CID 130458816) has the molecular formula C20H23Cl2N7O2S and a molecular weight of 496.42 g/mol. Its IUPAC name is 2-[[2-chloro-6-[3-(2-hydroxyethylamino)propylamino]pyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[[2-chloro-6-[3-(2-hydroxyethylamino)propylamino]pyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide
PubChem CID130458816
Molecular FormulaC20H23Cl2N7O2S
Molecular Weight496.42 g/mol
Exact Mass495.10
IUPAC Name2-[[2-chloro-6-[3-(2-hydroxyethylamino)propylamino]pyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide
SMILESCc1cccc(Cl)c1NC(=O)c1cnc(Nc2cc(NCCCNCCO)nc(Cl)n2)s1
InChIInChI=1S/C20H23Cl2N7O2S/c1-12-4-2-5-13(21)17(12)29-18(31)14-11-25-20(32-14)28-16-10-15(26-19(22)27-16)24-7-3-6-23-8-9-30/h2,4-5,10-11,23,30H,3,6-9H2,1H3,(H,29,31)(H2,24,25,26,27,28)
InChIKeyONVVSYRLLBNHIX-UHFFFAOYSA-N
XLogP3.93
TPSA124.09 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.42
LogP ≤ 53.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloro-6-methylphenyl)-2-[[6-[3-(2-hydroxyethylamino)propylamino]-2-prop-1-en-2-ylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 130458893
N-(2-chloro-6-methylphenyl)-2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide
CID 11269410
N-(2-chloro-6-methylphenyl)-2-[[6-[[2-(hydroxyamino)-2-oxoethyl]amino]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 24856897
N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(methylideneamino)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 143223112
N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethylamino]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 166167908
N-(2-chloro-6-methylphenyl)-2-[(2-methyl-6-propylpyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide
CID 167200469
N-(2-chloro-6-methylphenyl)-2-[[6-[2-[[5-(hydroxyamino)-2,2,4,4-tetramethyl-5-oxopentyl]amino]ethylamino]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 163698238
N-(2-chloro-6-methylphenyl)-2-[[4-(2-hydroxyethylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide
CID 88917083
N-(2-chloro-6-methylphenyl)-2-(methylamino)-1,3-thiazole-5-carboxamide;propane
CID 144756148
N-(2-chloro-6-methylphenyl)-2-[[4-cyclopropyl-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide
CID 88917062
N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;methane
CID 24795068
N-(2-chloro-6-methylphenyl)-2-[[6-[4-(hydroxyamino)-4-oxobutoxy]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 24856818

Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-6-[3-(2-hydroxyethylamino)propylamino]pyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[[2-chloro-6-[3-(2-hydroxyethylamino)propylamino]pyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide (CID 130458816) is 2-[[2-chloro-6-[3-(2-hydroxyethylamino)propylamino]pyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[[2-chloro-6-[3-(2-hydroxyethylamino)propylamino]pyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[[2-chloro-6-[3-(2-hydroxyethylamino)propylamino]pyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide is Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2cc(NCCCNCCO)nc(Cl)n2)s1.
What is the InChIKey of 2-[[2-chloro-6-[3-(2-hydroxyethylamino)propylamino]pyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide?
The InChIKey is ONVVSYRLLBNHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N7O2S/c1-12-4-2-5-13(21)17(12)29-18(31)14-11-25-20(32-14)28-16-10-15(26-19(22)27-16)24-7-3-6-23-8-9-30/h2,4-5,10-11,23,30H,3,6-9H2,1H3,(H,29,31)(H2,24,25,26,27,28).
What are the key properties of 2-[[2-chloro-6-[3-(2-hydroxyethylamino)propylamino]pyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide?
2-[[2-chloro-6-[3-(2-hydroxyethylamino)propylamino]pyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide has a molecular weight of 496.42 g/mol, XLogP of 3.93, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-6-[3-(2-hydroxyethylamino)propylamino]pyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 130458816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).