4-[2-[5-(2-morpholin-4-ylethoxy)-3,4-dihydro-2H-chromen-3-yl]-1,3-benzothiazol-6-yl]pyrimidin-2-amine

C26H27N5O3S — CID 70908557

IUPAC4-[2-[5-(2-morpholin-4-ylethoxy)-3,4-dihydro-2H-chromen-3-yl]-1,3-benzothiazol-6-yl]pyrimidin-2-amine
SMILESNc1nccc(-c2ccc3nc(C4COc5cccc(OCCN6CCOCC6)c5C4)sc3c2)n1
InChIInChI=1S/C26H27N5O3S/c27-26-28-7-6-20(30-26)17-4-5-21-24(15-17)35-25(29-21)18-14-19-22(2-1-3-23(19)34-16-18)33-13-10-31-8-11-32-12-9-31/h1-7,15,18H,8-14,16H2,(H2,27,28,30)
InChIKeyYPJRDVXYWYJTKU-UHFFFAOYSA-N
MW489.60 g/mol
LogP3.77
Rot. Bonds6

About 4-[2-[5-(2-morpholin-4-ylethoxy)-3,4-dihydro-2H-chromen-3-yl]-1,3-benzothiazol-6-yl]pyrimidin-2-amine

4-[2-[5-(2-morpholin-4-ylethoxy)-3,4-dihydro-2H-chromen-3-yl]-1,3-benzothiazol-6-yl]pyrimidin-2-amine (PubChem CID 70908557) has the molecular formula C26H27N5O3S and a molecular weight of 489.60 g/mol. Its IUPAC name is 4-[2-[5-(2-morpholin-4-ylethoxy)-3,4-dihydro-2H-chromen-3-yl]-1,3-benzothiazol-6-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-[5-(2-morpholin-4-ylethoxy)-3,4-dihydro-2H-chromen-3-yl]-1,3-benzothiazol-6-yl]pyrimidin-2-amine
PubChem CID70908557
Molecular FormulaC26H27N5O3S
Molecular Weight489.60 g/mol
Exact Mass489.18
IUPAC Name4-[2-[5-(2-morpholin-4-ylethoxy)-3,4-dihydro-2H-chromen-3-yl]-1,3-benzothiazol-6-yl]pyrimidin-2-amine
SMILESNc1nccc(-c2ccc3nc(C4COc5cccc(OCCN6CCOCC6)c5C4)sc3c2)n1
InChIInChI=1S/C26H27N5O3S/c27-26-28-7-6-20(30-26)17-4-5-21-24(15-17)35-25(29-21)18-14-19-22(2-1-3-23(19)34-16-18)33-13-10-31-8-11-32-12-9-31/h1-7,15,18H,8-14,16H2,(H2,27,28,30)
InChIKeyYPJRDVXYWYJTKU-UHFFFAOYSA-N
XLogP3.77
TPSA95.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-(2-morpholin-4-ylethoxy)-3,4-dihydro-2H-chromen-3-yl]-1,3-benzothiazol-6-yl]pyrimidin-2-amine?
The IUPAC name of 4-[2-[5-(2-morpholin-4-ylethoxy)-3,4-dihydro-2H-chromen-3-yl]-1,3-benzothiazol-6-yl]pyrimidin-2-amine (CID 70908557) is 4-[2-[5-(2-morpholin-4-ylethoxy)-3,4-dihydro-2H-chromen-3-yl]-1,3-benzothiazol-6-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[2-[5-(2-morpholin-4-ylethoxy)-3,4-dihydro-2H-chromen-3-yl]-1,3-benzothiazol-6-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[2-[5-(2-morpholin-4-ylethoxy)-3,4-dihydro-2H-chromen-3-yl]-1,3-benzothiazol-6-yl]pyrimidin-2-amine is Nc1nccc(-c2ccc3nc(C4COc5cccc(OCCN6CCOCC6)c5C4)sc3c2)n1.
What is the InChIKey of 4-[2-[5-(2-morpholin-4-ylethoxy)-3,4-dihydro-2H-chromen-3-yl]-1,3-benzothiazol-6-yl]pyrimidin-2-amine?
The InChIKey is YPJRDVXYWYJTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3S/c27-26-28-7-6-20(30-26)17-4-5-21-24(15-17)35-25(29-21)18-14-19-22(2-1-3-23(19)34-16-18)33-13-10-31-8-11-32-12-9-31/h1-7,15,18H,8-14,16H2,(H2,27,28,30).
What are the key properties of 4-[2-[5-(2-morpholin-4-ylethoxy)-3,4-dihydro-2H-chromen-3-yl]-1,3-benzothiazol-6-yl]pyrimidin-2-amine?
4-[2-[5-(2-morpholin-4-ylethoxy)-3,4-dihydro-2H-chromen-3-yl]-1,3-benzothiazol-6-yl]pyrimidin-2-amine has a molecular weight of 489.60 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-(2-morpholin-4-ylethoxy)-3,4-dihydro-2H-chromen-3-yl]-1,3-benzothiazol-6-yl]pyrimidin-2-amine is sourced from PubChem (CID 70908557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).