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

C23H21ClN6O3S — CID 59835137

IUPAC[2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-4-methyl-5H-1,3-oxazol-4-yl]methanol
SMILESCC1(CO)COC(Nc2ccc3ncnc(Nc4ccc(OCc5nccs5)c(Cl)c4)c3c2)=N1
InChIInChI=1S/C23H21ClN6O3S/c1-23(11-31)12-33-22(30-23)29-14-2-4-18-16(8-14)21(27-13-26-18)28-15-3-5-19(17(24)9-15)32-10-20-25-6-7-34-20/h2-9,13,31H,10-12H2,1H3,(H,29,30)(H,26,27,28)
InChIKeyQVDRXXQWRZSNSP-UHFFFAOYSA-N
MW496.98 g/mol
LogP4.61
Rot. Bonds7

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

[2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-4-methyl-5H-1,3-oxazol-4-yl]methanol (PubChem CID 59835137) has the molecular formula C23H21ClN6O3S and a molecular weight of 496.98 g/mol. Its IUPAC name is [2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-4-methyl-5H-1,3-oxazol-4-yl]methanol.

Molecular Properties

Compound Name[2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-4-methyl-5H-1,3-oxazol-4-yl]methanol
PubChem CID59835137
Molecular FormulaC23H21ClN6O3S
Molecular Weight496.98 g/mol
Exact Mass496.11
IUPAC Name[2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-4-methyl-5H-1,3-oxazol-4-yl]methanol
SMILESCC1(CO)COC(Nc2ccc3ncnc(Nc4ccc(OCc5nccs5)c(Cl)c4)c3c2)=N1
InChIInChI=1S/C23H21ClN6O3S/c1-23(11-31)12-33-22(30-23)29-14-2-4-18-16(8-14)21(27-13-26-18)28-15-3-5-19(17(24)9-15)32-10-20-25-6-7-34-20/h2-9,13,31H,10-12H2,1H3,(H,29,30)(H,26,27,28)
InChIKeyQVDRXXQWRZSNSP-UHFFFAOYSA-N
XLogP4.61
TPSA113.78 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.98
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-4-methyl-5H-1,3-oxazol-4-yl]methanol?
The IUPAC name of [2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-4-methyl-5H-1,3-oxazol-4-yl]methanol (CID 59835137) is [2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-4-methyl-5H-1,3-oxazol-4-yl]methanol.
What is the SMILES notation for [2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-4-methyl-5H-1,3-oxazol-4-yl]methanol?
The canonical SMILES for [2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-4-methyl-5H-1,3-oxazol-4-yl]methanol is CC1(CO)COC(Nc2ccc3ncnc(Nc4ccc(OCc5nccs5)c(Cl)c4)c3c2)=N1.
What is the InChIKey of [2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-4-methyl-5H-1,3-oxazol-4-yl]methanol?
The InChIKey is QVDRXXQWRZSNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6O3S/c1-23(11-31)12-33-22(30-23)29-14-2-4-18-16(8-14)21(27-13-26-18)28-15-3-5-19(17(24)9-15)32-10-20-25-6-7-34-20/h2-9,13,31H,10-12H2,1H3,(H,29,30)(H,26,27,28).
What are the key properties of [2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-4-methyl-5H-1,3-oxazol-4-yl]methanol?
[2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-4-methyl-5H-1,3-oxazol-4-yl]methanol has a molecular weight of 496.98 g/mol, XLogP of 4.61, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-4-methyl-5H-1,3-oxazol-4-yl]methanol is sourced from PubChem (CID 59835137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).