N-(3-chloro-4-phenylmethoxyphenyl)-6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine;hydrochloride

C28H27Cl2N5O3S2 — CID 44532551

About N-(3-chloro-4-phenylmethoxyphenyl)-6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine;hydrochloride

N-(3-chloro-4-phenylmethoxyphenyl)-6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine;hydrochloride (PubChem CID 44532551) has the molecular formula C28H27Cl2N5O3S2 and a molecular weight of 616.60 g/mol. Its IUPAC name is N-(3-chloro-4-phenylmethoxyphenyl)-6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine;hydrochloride.

Molecular Properties

• Compound Name: N-(3-chloro-4-phenylmethoxyphenyl)-6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine;hydrochloride
• PubChem CID: 44532551
• Molecular Formula: C28H27Cl2N5O3S2
• Molecular Weight: 616.60 g/mol
• Exact Mass: 615.09
• IUPAC Name: N-(3-chloro-4-phenylmethoxyphenyl)-6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine;hydrochloride
• SMILES: CS(=O)(=O)CCNCc1nc(-c2ccc3ncnc(Nc4ccc(OCc5ccccc5)c(Cl)c4)c3c2)cs1.Cl
• InChI: InChI=1S/C28H26ClN5O3S2.ClH/c1-39(35,36)12-11-30-15-27-34-25(17-38-27)20-7-9-24-22(13-20)28(32-18-31-24)33-21-8-10-26(23(29)14-21)37-16-19-5-3-2-4-6-19;/h2-10,13-14,17-18,30H,11-12,15-16H2,1H3,(H,31,32,33);1H
• InChIKey: GHBHZINNONOVJH-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 106.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.60
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-phenylmethoxyphenyl)-6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine;hydrochloride?

The IUPAC name of N-(3-chloro-4-phenylmethoxyphenyl)-6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine;hydrochloride (CID 44532551) is N-(3-chloro-4-phenylmethoxyphenyl)-6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine;hydrochloride.

What is the SMILES notation for N-(3-chloro-4-phenylmethoxyphenyl)-6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine;hydrochloride?

The canonical SMILES for N-(3-chloro-4-phenylmethoxyphenyl)-6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine;hydrochloride is CS(=O)(=O)CCNCc1nc(-c2ccc3ncnc(Nc4ccc(OCc5ccccc5)c(Cl)c4)c3c2)cs1.Cl.

What is the InChIKey of N-(3-chloro-4-phenylmethoxyphenyl)-6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine;hydrochloride?

The InChIKey is GHBHZINNONOVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN5O3S2.ClH/c1-39(35,36)12-11-30-15-27-34-25(17-38-27)20-7-9-24-22(13-20)28(32-18-31-24)33-21-8-10-26(23(29)14-21)37-16-19-5-3-2-4-6-19;/h2-10,13-14,17-18,30H,11-12,15-16H2,1H3,(H,31,32,33);1H.

What are the key properties of N-(3-chloro-4-phenylmethoxyphenyl)-6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine;hydrochloride?

N-(3-chloro-4-phenylmethoxyphenyl)-6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine;hydrochloride has a molecular weight of 616.60 g/mol, XLogP of 6.29, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-phenylmethoxyphenyl)-6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine;hydrochloride is sourced from PubChem (CID 44532551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).