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

C21H19ClFN5O2S2 — CID 5329475

IUPACN-(3-chloro-4-fluorophenyl)-6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine
SMILESCS(=O)(=O)CCNCc1nc(-c2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)cs1
InChIInChI=1S/C21H19ClFN5O2S2/c1-32(29,30)7-6-24-10-20-28-19(11-31-20)13-2-5-18-15(8-13)21(26-12-25-18)27-14-3-4-17(23)16(22)9-14/h2-5,8-9,11-12,24H,6-7,10H2,1H3,(H,25,26,27)
InChIKeyBNEUQUONQBLCSG-UHFFFAOYSA-N
MW492.00 g/mol
LogP4.42
Rot. Bonds8

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

N-(3-chloro-4-fluorophenyl)-6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine (PubChem CID 5329475) has the molecular formula C21H19ClFN5O2S2 and a molecular weight of 492.00 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine
PubChem CID5329475
Molecular FormulaC21H19ClFN5O2S2
Molecular Weight492.00 g/mol
Exact Mass491.07
IUPAC NameN-(3-chloro-4-fluorophenyl)-6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine
SMILESCS(=O)(=O)CCNCc1nc(-c2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)cs1
InChIInChI=1S/C21H19ClFN5O2S2/c1-32(29,30)7-6-24-10-20-28-19(11-31-20)13-2-5-18-15(8-13)21(26-12-25-18)27-14-3-4-17(23)16(22)9-14/h2-5,8-9,11-12,24H,6-7,10H2,1H3,(H,25,26,27)
InChIKeyBNEUQUONQBLCSG-UHFFFAOYSA-N
XLogP4.42
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.00
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine (CID 5329475) is N-(3-chloro-4-fluorophenyl)-6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine is CS(=O)(=O)CCNCc1nc(-c2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)cs1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine?
The InChIKey is BNEUQUONQBLCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN5O2S2/c1-32(29,30)7-6-24-10-20-28-19(11-31-20)13-2-5-18-15(8-13)21(26-12-25-18)27-14-3-4-17(23)16(22)9-14/h2-5,8-9,11-12,24H,6-7,10H2,1H3,(H,25,26,27).
What are the key properties of N-(3-chloro-4-fluorophenyl)-6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine?
N-(3-chloro-4-fluorophenyl)-6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine has a molecular weight of 492.00 g/mol, XLogP of 4.42, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine is sourced from PubChem (CID 5329475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).