4-N-(1H-indazol-5-yl)-2-N-(6-methoxy-1,3-benzothiazol-2-yl)thieno[3,2-d]pyrimidine-2,4-diamine

C21H15N7OS2 — CID 59130348

IUPAC4-N-(1H-indazol-5-yl)-2-N-(6-methoxy-1,3-benzothiazol-2-yl)thieno[3,2-d]pyrimidine-2,4-diamine
SMILESCOc1ccc2nc(Nc3nc(Nc4ccc5[nH]ncc5c4)c4sccc4n3)sc2c1
InChIInChI=1S/C21H15N7OS2/c1-29-13-3-5-15-17(9-13)31-21(25-15)27-20-24-16-6-7-30-18(16)19(26-20)23-12-2-4-14-11(8-12)10-22-28-14/h2-10H,1H3,(H,22,28)(H2,23,24,25,26,27)
InChIKeyPFAKVKDJVNXTHH-UHFFFAOYSA-N
MW445.53 g/mol
LogP5.67
Rot. Bonds5

About 4-N-(1H-indazol-5-yl)-2-N-(6-methoxy-1,3-benzothiazol-2-yl)thieno[3,2-d]pyrimidine-2,4-diamine

4-N-(1H-indazol-5-yl)-2-N-(6-methoxy-1,3-benzothiazol-2-yl)thieno[3,2-d]pyrimidine-2,4-diamine (PubChem CID 59130348) has the molecular formula C21H15N7OS2 and a molecular weight of 445.53 g/mol. Its IUPAC name is 4-N-(1H-indazol-5-yl)-2-N-(6-methoxy-1,3-benzothiazol-2-yl)thieno[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1H-indazol-5-yl)-2-N-(6-methoxy-1,3-benzothiazol-2-yl)thieno[3,2-d]pyrimidine-2,4-diamine
PubChem CID59130348
Molecular FormulaC21H15N7OS2
Molecular Weight445.53 g/mol
Exact Mass445.08
IUPAC Name4-N-(1H-indazol-5-yl)-2-N-(6-methoxy-1,3-benzothiazol-2-yl)thieno[3,2-d]pyrimidine-2,4-diamine
SMILESCOc1ccc2nc(Nc3nc(Nc4ccc5[nH]ncc5c4)c4sccc4n3)sc2c1
InChIInChI=1S/C21H15N7OS2/c1-29-13-3-5-15-17(9-13)31-21(25-15)27-20-24-16-6-7-30-18(16)19(26-20)23-12-2-4-14-11(8-12)10-22-28-14/h2-10H,1H3,(H,22,28)(H2,23,24,25,26,27)
InChIKeyPFAKVKDJVNXTHH-UHFFFAOYSA-N
XLogP5.67
TPSA100.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.53
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1H-indazol-5-yl)-2-N-(6-methoxy-1,3-benzothiazol-2-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1H-indazol-5-yl)-2-N-(6-methoxy-1,3-benzothiazol-2-yl)thieno[3,2-d]pyrimidine-2,4-diamine (CID 59130348) is 4-N-(1H-indazol-5-yl)-2-N-(6-methoxy-1,3-benzothiazol-2-yl)thieno[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1H-indazol-5-yl)-2-N-(6-methoxy-1,3-benzothiazol-2-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1H-indazol-5-yl)-2-N-(6-methoxy-1,3-benzothiazol-2-yl)thieno[3,2-d]pyrimidine-2,4-diamine is COc1ccc2nc(Nc3nc(Nc4ccc5[nH]ncc5c4)c4sccc4n3)sc2c1.
What is the InChIKey of 4-N-(1H-indazol-5-yl)-2-N-(6-methoxy-1,3-benzothiazol-2-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is PFAKVKDJVNXTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N7OS2/c1-29-13-3-5-15-17(9-13)31-21(25-15)27-20-24-16-6-7-30-18(16)19(26-20)23-12-2-4-14-11(8-12)10-22-28-14/h2-10H,1H3,(H,22,28)(H2,23,24,25,26,27).
What are the key properties of 4-N-(1H-indazol-5-yl)-2-N-(6-methoxy-1,3-benzothiazol-2-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
4-N-(1H-indazol-5-yl)-2-N-(6-methoxy-1,3-benzothiazol-2-yl)thieno[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 445.53 g/mol, XLogP of 5.67, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1H-indazol-5-yl)-2-N-(6-methoxy-1,3-benzothiazol-2-yl)thieno[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 59130348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).