[(2S,4S)-4-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-methylpiperidin-2-yl]methanol

C26H27N7O2S — CID 171089380

IUPAC[(2S,4S)-4-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-methylpiperidin-2-yl]methanol
SMILESCN1CC[C@H](Oc2cc(-c3cnn(C)c3)cc3ncnc(Nc4ccc5ncsc5c4)c23)C[C@H]1CO
InChIInChI=1S/C26H27N7O2S/c1-32-6-5-20(10-19(32)13-34)35-23-8-16(17-11-30-33(2)12-17)7-22-25(23)26(28-14-27-22)31-18-3-4-21-24(9-18)36-15-29-21/h3-4,7-9,11-12,14-15,19-20,34H,5-6,10,13H2,1-2H3,(H,27,28,31)/t19-,20-/m0/s1
InChIKeyFTNHMXGAWCDTQO-PMACEKPBSA-N
MW501.62 g/mol
LogP4.22
Rot. Bonds6

About [(2S,4S)-4-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-methylpiperidin-2-yl]methanol

[(2S,4S)-4-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-methylpiperidin-2-yl]methanol (PubChem CID 171089380) has the molecular formula C26H27N7O2S and a molecular weight of 501.62 g/mol. Its IUPAC name is [(2S,4S)-4-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-methylpiperidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S,4S)-4-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-methylpiperidin-2-yl]methanol
PubChem CID171089380
Molecular FormulaC26H27N7O2S
Molecular Weight501.62 g/mol
Exact Mass501.19
IUPAC Name[(2S,4S)-4-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-methylpiperidin-2-yl]methanol
SMILESCN1CC[C@H](Oc2cc(-c3cnn(C)c3)cc3ncnc(Nc4ccc5ncsc5c4)c23)C[C@H]1CO
InChIInChI=1S/C26H27N7O2S/c1-32-6-5-20(10-19(32)13-34)35-23-8-16(17-11-30-33(2)12-17)7-22-25(23)26(28-14-27-22)31-18-3-4-21-24(9-18)36-15-29-21/h3-4,7-9,11-12,14-15,19-20,34H,5-6,10,13H2,1-2H3,(H,27,28,31)/t19-,20-/m0/s1
InChIKeyFTNHMXGAWCDTQO-PMACEKPBSA-N
XLogP4.22
TPSA101.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.62
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

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-[1-(oxetan-3-yl)piperidin-4-yl]oxyquinazolin-4-yl]-1,3-benzothiazol-6-amine
CID 171089368
(3S)-3-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-methylpyrrolidin-2-one
CID 171088846
N-[7-(1-methylpyrazol-4-yl)-5-(2-oxaspiro[3.3]heptan-6-yloxy)quinazolin-4-yl]-1,3-benzothiazol-6-amine
CID 171088990
(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
2-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-piperidin-1-ylethanone
CID 171089514
3-[[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxymethyl]-1,3-dimethylpyrrolidin-2-one
CID 171089239
(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
7-fluoro-N-[5-[(3S)-1-methylpiperidin-3-yl]oxy-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine
CID 171089139
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
N-[5-[(3S,4R)-4-fluoropyrrolidin-3-yl]oxy-7-(3-methoxy-1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine
CID 171089394

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-methylpiperidin-2-yl]methanol?
The IUPAC name of [(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) is [(2S,4S)-4-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-methylpiperidin-2-yl]methanol.
What is the SMILES notation for [(2S,4S)-4-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-methylpiperidin-2-yl]methanol?
The canonical SMILES for [(2S,4S)-4-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-methylpiperidin-2-yl]methanol is CN1CC[C@H](Oc2cc(-c3cnn(C)c3)cc3ncnc(Nc4ccc5ncsc5c4)c23)C[C@H]1CO.
What is the InChIKey of [(2S,4S)-4-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-methylpiperidin-2-yl]methanol?
The InChIKey is FTNHMXGAWCDTQO-PMACEKPBSA-N. The full InChI is InChI=1S/C26H27N7O2S/c1-32-6-5-20(10-19(32)13-34)35-23-8-16(17-11-30-33(2)12-17)7-22-25(23)26(28-14-27-22)31-18-3-4-21-24(9-18)36-15-29-21/h3-4,7-9,11-12,14-15,19-20,34H,5-6,10,13H2,1-2H3,(H,27,28,31)/t19-,20-/m0/s1.
What are the key properties of [(2S,4S)-4-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-methylpiperidin-2-yl]methanol?
[(2S,4S)-4-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-methylpiperidin-2-yl]methanol has a molecular weight of 501.62 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-methylpiperidin-2-yl]methanol is sourced from PubChem (CID 171089380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).