3-[[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxymethyl]-1,3-dimethylpyrrolidin-2-one

C26H25N7O2S — CID 171089239

IUPAC3-[[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxymethyl]-1,3-dimethylpyrrolidin-2-one
SMILESCN1CCC(C)(COc2cc(-c3cnn(C)c3)cc3ncnc(Nc4ccc5ncsc5c4)c23)C1=O
InChIInChI=1S/C26H25N7O2S/c1-26(6-7-32(2)25(26)34)13-35-21-9-16(17-11-30-33(3)12-17)8-20-23(21)24(28-14-27-20)31-18-4-5-19-22(10-18)36-15-29-19/h4-5,8-12,14-15H,6-7,13H2,1-3H3,(H,27,28,31)
InChIKeyOXPVKUDAPPXFRI-UHFFFAOYSA-N
MW499.60 g/mol
LogP4.63
Rot. Bonds6

About 3-[[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxymethyl]-1,3-dimethylpyrrolidin-2-one

3-[[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxymethyl]-1,3-dimethylpyrrolidin-2-one (PubChem CID 171089239) has the molecular formula C26H25N7O2S and a molecular weight of 499.60 g/mol. Its IUPAC name is 3-[[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxymethyl]-1,3-dimethylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxymethyl]-1,3-dimethylpyrrolidin-2-one
PubChem CID171089239
Molecular FormulaC26H25N7O2S
Molecular Weight499.60 g/mol
Exact Mass499.18
IUPAC Name3-[[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxymethyl]-1,3-dimethylpyrrolidin-2-one
SMILESCN1CCC(C)(COc2cc(-c3cnn(C)c3)cc3ncnc(Nc4ccc5ncsc5c4)c23)C1=O
InChIInChI=1S/C26H25N7O2S/c1-26(6-7-32(2)25(26)34)13-35-21-9-16(17-11-30-33(3)12-17)8-20-23(21)24(28-14-27-20)31-18-4-5-19-22(10-18)36-15-29-19/h4-5,8-12,14-15H,6-7,13H2,1-3H3,(H,27,28,31)
InChIKeyOXPVKUDAPPXFRI-UHFFFAOYSA-N
XLogP4.63
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(3S)-3-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-methylpyrrolidin-2-one
CID 171088846
2-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-piperidin-1-ylethanone
CID 171089514
(2R)-2-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxypropan-1-ol
CID 171089461
N-[5-[(1R)-1-cyclopropylethoxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine
CID 171088976
N-[7-(1-methylpyrazol-4-yl)-5-piperidin-4-yloxyquinazolin-4-yl]-1,3-benzothiazol-6-amine
CID 171089328
N-[7-(1-methylpyrazol-4-yl)-5-(2-oxaspiro[3.3]heptan-6-yloxy)quinazolin-4-yl]-1,3-benzothiazol-6-amine
CID 171088990
[(2S,4S)-4-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-methylpiperidin-2-yl]methanol
CID 171089380
(2R)-2-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-morpholin-4-ylpropan-1-one
CID 171089539
N-[7-(1-methylpyrazol-4-yl)-5-[1-(oxetan-3-yl)piperidin-4-yl]oxyquinazolin-4-yl]-1,3-benzothiazol-6-amine
CID 171089368
N-[5-[(3-methyloxetan-3-yl)methoxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-2,3-dihydro-1,3-benzothiazol-6-amine
CID 171088963
3-[[7-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-4-(2,3-dihydro-1,3-benzothiazol-6-ylamino)quinazolin-5-yl]oxymethyl]-1,3-dimethylpyrrolidin-2-one
CID 171088773
N-[5-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]oxy-7-(3-methoxy-1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine
CID 171089344

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxymethyl]-1,3-dimethylpyrrolidin-2-one?
The IUPAC name of 3-[[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxymethyl]-1,3-dimethylpyrrolidin-2-one (CID 171089239) is 3-[[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxymethyl]-1,3-dimethylpyrrolidin-2-one.
What is the SMILES notation for 3-[[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxymethyl]-1,3-dimethylpyrrolidin-2-one?
The canonical SMILES for 3-[[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxymethyl]-1,3-dimethylpyrrolidin-2-one is CN1CCC(C)(COc2cc(-c3cnn(C)c3)cc3ncnc(Nc4ccc5ncsc5c4)c23)C1=O.
What is the InChIKey of 3-[[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxymethyl]-1,3-dimethylpyrrolidin-2-one?
The InChIKey is OXPVKUDAPPXFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O2S/c1-26(6-7-32(2)25(26)34)13-35-21-9-16(17-11-30-33(3)12-17)8-20-23(21)24(28-14-27-20)31-18-4-5-19-22(10-18)36-15-29-19/h4-5,8-12,14-15H,6-7,13H2,1-3H3,(H,27,28,31).
What are the key properties of 3-[[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxymethyl]-1,3-dimethylpyrrolidin-2-one?
3-[[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxymethyl]-1,3-dimethylpyrrolidin-2-one has a molecular weight of 499.60 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxymethyl]-1,3-dimethylpyrrolidin-2-one is sourced from PubChem (CID 171089239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).