(1R)-1-[(5S)-2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-5-methyl-4H-1,3-oxazol-5-yl]ethanol

C24H23ClN6O3S — CID 59835180

About (1R)-1-[(5S)-2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-5-methyl-4H-1,3-oxazol-5-yl]ethanol

(1R)-1-[(5S)-2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-5-methyl-4H-1,3-oxazol-5-yl]ethanol (PubChem CID 59835180) has the molecular formula C24H23ClN6O3S and a molecular weight of 511.01 g/mol. Its IUPAC name is (1R)-1-[(5S)-2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-5-methyl-4H-1,3-oxazol-5-yl]ethanol.

Molecular Properties

• Compound Name: (1R)-1-[(5S)-2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-5-methyl-4H-1,3-oxazol-5-yl]ethanol
• PubChem CID: 59835180
• Molecular Formula: C24H23ClN6O3S
• Molecular Weight: 511.01 g/mol
• Exact Mass: 510.12
• IUPAC Name: (1R)-1-[(5S)-2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-5-methyl-4H-1,3-oxazol-5-yl]ethanol
• SMILES: C[C@@H](O)[C@]1(C)CN=C(Nc2ccc3ncnc(Nc4ccc(OCc5nccs5)c(Cl)c4)c3c2)O1
• InChI: InChI=1S/C24H23ClN6O3S/c1-14(32)24(2)12-27-23(34-24)31-15-3-5-19-17(9-15)22(29-13-28-19)30-16-4-6-20(18(25)10-16)33-11-21-26-7-8-35-21/h3-10,13-14,32H,11-12H2,1-2H3,(H,27,31)(H,28,29,30)/t14-,24+/m1/s1
• InChIKey: XFPPZPLTNWPPRJ-SHACYNPGSA-N
• XLogP: 5.00
• TPSA: 113.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.01
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(5S)-2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-5-methyl-4H-1,3-oxazol-5-yl]ethanol?

The IUPAC name of (1R)-1-[(5S)-2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-5-methyl-4H-1,3-oxazol-5-yl]ethanol (CID 59835180) is (1R)-1-[(5S)-2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-5-methyl-4H-1,3-oxazol-5-yl]ethanol.

What is the SMILES notation for (1R)-1-[(5S)-2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-5-methyl-4H-1,3-oxazol-5-yl]ethanol?

The canonical SMILES for (1R)-1-[(5S)-2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-5-methyl-4H-1,3-oxazol-5-yl]ethanol is C[C@@H](O)[C@]1(C)CN=C(Nc2ccc3ncnc(Nc4ccc(OCc5nccs5)c(Cl)c4)c3c2)O1.

What is the InChIKey of (1R)-1-[(5S)-2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-5-methyl-4H-1,3-oxazol-5-yl]ethanol?

The InChIKey is XFPPZPLTNWPPRJ-SHACYNPGSA-N. The full InChI is InChI=1S/C24H23ClN6O3S/c1-14(32)24(2)12-27-23(34-24)31-15-3-5-19-17(9-15)22(29-13-28-19)30-16-4-6-20(18(25)10-16)33-11-21-26-7-8-35-21/h3-10,13-14,32H,11-12H2,1-2H3,(H,27,31)(H,28,29,30)/t14-,24+/m1/s1.

What are the key properties of (1R)-1-[(5S)-2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-5-methyl-4H-1,3-oxazol-5-yl]ethanol?

(1R)-1-[(5S)-2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-5-methyl-4H-1,3-oxazol-5-yl]ethanol has a molecular weight of 511.01 g/mol, XLogP of 5.00, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[(5S)-2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-5-methyl-4H-1,3-oxazol-5-yl]ethanol is sourced from PubChem (CID 59835180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).