1-[3-[[7-[(3R)-pyrrolidin-3-yl]oxy-6-(1,3-thiazol-2-yl)quinazolin-2-yl]amino]phenyl]ethanol

C23H23N5O2S — CID 70889661

IUPAC1-[3-[[7-[(3R)-pyrrolidin-3-yl]oxy-6-(1,3-thiazol-2-yl)quinazolin-2-yl]amino]phenyl]ethanol
SMILESCC(O)c1cccc(Nc2ncc3cc(-c4nccs4)c(O[C@@H]4CCNC4)cc3n2)c1
InChIInChI=1S/C23H23N5O2S/c1-14(29)15-3-2-4-17(9-15)27-23-26-12-16-10-19(22-25-7-8-31-22)21(11-20(16)28-23)30-18-5-6-24-13-18/h2-4,7-12,14,18,24,29H,5-6,13H2,1H3,(H,26,27,28)/t14?,18-/m1/s1
InChIKeyCEMDRURTVMNFDP-XPKAQORNSA-N
MW433.54 g/mol
LogP4.29
Rot. Bonds6

About 1-[3-[[7-[(3R)-pyrrolidin-3-yl]oxy-6-(1,3-thiazol-2-yl)quinazolin-2-yl]amino]phenyl]ethanol

1-[3-[[7-[(3R)-pyrrolidin-3-yl]oxy-6-(1,3-thiazol-2-yl)quinazolin-2-yl]amino]phenyl]ethanol (PubChem CID 70889661) has the molecular formula C23H23N5O2S and a molecular weight of 433.54 g/mol. Its IUPAC name is 1-[3-[[7-[(3R)-pyrrolidin-3-yl]oxy-6-(1,3-thiazol-2-yl)quinazolin-2-yl]amino]phenyl]ethanol.

Molecular Properties

Compound Name1-[3-[[7-[(3R)-pyrrolidin-3-yl]oxy-6-(1,3-thiazol-2-yl)quinazolin-2-yl]amino]phenyl]ethanol
PubChem CID70889661
Molecular FormulaC23H23N5O2S
Molecular Weight433.54 g/mol
Exact Mass433.16
IUPAC Name1-[3-[[7-[(3R)-pyrrolidin-3-yl]oxy-6-(1,3-thiazol-2-yl)quinazolin-2-yl]amino]phenyl]ethanol
SMILESCC(O)c1cccc(Nc2ncc3cc(-c4nccs4)c(O[C@@H]4CCNC4)cc3n2)c1
InChIInChI=1S/C23H23N5O2S/c1-14(29)15-3-2-4-17(9-15)27-23-26-12-16-10-19(22-25-7-8-31-22)21(11-20(16)28-23)30-18-5-6-24-13-18/h2-4,7-12,14,18,24,29H,5-6,13H2,1H3,(H,26,27,28)/t14?,18-/m1/s1
InChIKeyCEMDRURTVMNFDP-XPKAQORNSA-N
XLogP4.29
TPSA92.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[7-[(3R)-pyrrolidin-3-yl]oxy-6-(1,3-thiazol-2-yl)quinazolin-2-yl]amino]phenyl]ethanol?
The IUPAC name of 1-[3-[[7-[(3R)-pyrrolidin-3-yl]oxy-6-(1,3-thiazol-2-yl)quinazolin-2-yl]amino]phenyl]ethanol (CID 70889661) is 1-[3-[[7-[(3R)-pyrrolidin-3-yl]oxy-6-(1,3-thiazol-2-yl)quinazolin-2-yl]amino]phenyl]ethanol.
What is the SMILES notation for 1-[3-[[7-[(3R)-pyrrolidin-3-yl]oxy-6-(1,3-thiazol-2-yl)quinazolin-2-yl]amino]phenyl]ethanol?
The canonical SMILES for 1-[3-[[7-[(3R)-pyrrolidin-3-yl]oxy-6-(1,3-thiazol-2-yl)quinazolin-2-yl]amino]phenyl]ethanol is CC(O)c1cccc(Nc2ncc3cc(-c4nccs4)c(O[C@@H]4CCNC4)cc3n2)c1.
What is the InChIKey of 1-[3-[[7-[(3R)-pyrrolidin-3-yl]oxy-6-(1,3-thiazol-2-yl)quinazolin-2-yl]amino]phenyl]ethanol?
The InChIKey is CEMDRURTVMNFDP-XPKAQORNSA-N. The full InChI is InChI=1S/C23H23N5O2S/c1-14(29)15-3-2-4-17(9-15)27-23-26-12-16-10-19(22-25-7-8-31-22)21(11-20(16)28-23)30-18-5-6-24-13-18/h2-4,7-12,14,18,24,29H,5-6,13H2,1H3,(H,26,27,28)/t14?,18-/m1/s1.
What are the key properties of 1-[3-[[7-[(3R)-pyrrolidin-3-yl]oxy-6-(1,3-thiazol-2-yl)quinazolin-2-yl]amino]phenyl]ethanol?
1-[3-[[7-[(3R)-pyrrolidin-3-yl]oxy-6-(1,3-thiazol-2-yl)quinazolin-2-yl]amino]phenyl]ethanol has a molecular weight of 433.54 g/mol, XLogP of 4.29, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[7-[(3R)-pyrrolidin-3-yl]oxy-6-(1,3-thiazol-2-yl)quinazolin-2-yl]amino]phenyl]ethanol is sourced from PubChem (CID 70889661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).