(2R)-2-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxypropan-1-ol

C22H20N6O2S — CID 171089461

IUPAC(2R)-2-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxypropan-1-ol
SMILESC[C@H](CO)Oc1cc(-c2cnn(C)c2)cc2ncnc(Nc3ccc4ncsc4c3)c12
InChIInChI=1S/C22H20N6O2S/c1-13(10-29)30-19-6-14(15-8-26-28(2)9-15)5-18-21(19)22(24-11-23-18)27-16-3-4-17-20(7-16)31-12-25-17/h3-9,11-13,29H,10H2,1-2H3,(H,23,24,27)/t13-/m1/s1
InChIKeyDPRMCDIXCSVYFJ-CYBMUJFWSA-N
MW432.51 g/mol
LogP4.14
Rot. Bonds6

About (2R)-2-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxypropan-1-ol

(2R)-2-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxypropan-1-ol (PubChem CID 171089461) has the molecular formula C22H20N6O2S and a molecular weight of 432.51 g/mol. Its IUPAC name is (2R)-2-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxypropan-1-ol.

Molecular Properties

Compound Name(2R)-2-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxypropan-1-ol
PubChem CID171089461
Molecular FormulaC22H20N6O2S
Molecular Weight432.51 g/mol
Exact Mass432.14
IUPAC Name(2R)-2-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxypropan-1-ol
SMILESC[C@H](CO)Oc1cc(-c2cnn(C)c2)cc2ncnc(Nc3ccc4ncsc4c3)c12
InChIInChI=1S/C22H20N6O2S/c1-13(10-29)30-19-6-14(15-8-26-28(2)9-15)5-18-21(19)22(24-11-23-18)27-16-3-4-17-20(7-16)31-12-25-17/h3-9,11-13,29H,10H2,1-2H3,(H,23,24,27)/t13-/m1/s1
InChIKeyDPRMCDIXCSVYFJ-CYBMUJFWSA-N
XLogP4.14
TPSA97.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[5-[(1R)-1-cyclopropylethoxy]-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine
CID 171088976
(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
2-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxy-1-piperidin-1-ylethanone
CID 171089514
[(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
(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-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
3-[[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxymethyl]-1,3-dimethylpyrrolidin-2-one
CID 171089239
5-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(1-methylpyrazol-4-yl)-N-quinoxalin-6-ylquinazolin-4-amine
CID 165120558
7-fluoro-N-[5-[(2R)-1-methoxypropan-2-yl]oxy-7-(1-methylpyrazol-4-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine
CID 171088977
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-[(2S)-1-methoxypropan-2-yl]oxy-7-(4-methylpiperazin-1-yl)quinazolin-4-yl]-1,3-benzothiazol-6-amine
CID 171088736

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxypropan-1-ol?
The IUPAC name of (2R)-2-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxypropan-1-ol (CID 171089461) is (2R)-2-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxypropan-1-ol.
What is the SMILES notation for (2R)-2-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxypropan-1-ol?
The canonical SMILES for (2R)-2-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxypropan-1-ol is C[C@H](CO)Oc1cc(-c2cnn(C)c2)cc2ncnc(Nc3ccc4ncsc4c3)c12.
What is the InChIKey of (2R)-2-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxypropan-1-ol?
The InChIKey is DPRMCDIXCSVYFJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H20N6O2S/c1-13(10-29)30-19-6-14(15-8-26-28(2)9-15)5-18-21(19)22(24-11-23-18)27-16-3-4-17-20(7-16)31-12-25-17/h3-9,11-13,29H,10H2,1-2H3,(H,23,24,27)/t13-/m1/s1.
What are the key properties of (2R)-2-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxypropan-1-ol?
(2R)-2-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxypropan-1-ol has a molecular weight of 432.51 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(1,3-benzothiazol-6-ylamino)-7-(1-methylpyrazol-4-yl)quinazolin-5-yl]oxypropan-1-ol is sourced from PubChem (CID 171089461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).