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

About 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

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 (PubChem CID 166167908) has the molecular formula C28H37ClN6O6S and a molecular weight of 621.16 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	166167908
Molecular Formula	C28H37ClN6O6S
Molecular Weight	621.16 g/mol
Exact Mass	620.22
IUPAC Name	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
SMILES	CC(=O)CCOCCOCCOCCOCCNc1cc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)nc(C)n1
InChI	InChI=1S/C28H37ClN6O6S/c1-19-5-4-6-22(29)26(19)35-27(37)23-18-31-28(42-23)34-25-17-24(32-21(3)33-25)30-8-10-39-12-14-41-16-15-40-13-11-38-9-7-20(2)36/h4-6,17-18H,7-16H2,1-3H3,(H,35,37)(H2,30,31,32,33,34)
InChIKey	JKGFDAYZERUQTH-UHFFFAOYSA-N
XLogP	4.66
TPSA	145.82 Å²
H-Bond Donors	3
H-Bond Acceptors	12
Rotatable Bonds	20
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.16
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(=O)CCOCCOCCOCCOCCNc1cc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)nc(C)n1.

What is the InChIKey of 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?

The InChIKey is JKGFDAYZERUQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClN6O6S/c1-19-5-4-6-22(29)26(19)35-27(37)23-18-31-28(42-23)34-25-17-24(32-21(3)33-25)30-8-10-39-12-14-41-16-15-40-13-11-38-9-7-20(2)36/h4-6,17-18H,7-16H2,1-3H3,(H,35,37)(H2,30,31,32,33,34).

What are the key properties of 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?

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 has a molecular weight of 621.16 g/mol, XLogP of 4.66, 20 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 166167908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).