N-[6-[1-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,3-benzothiazol-6-amine

C22H22N6OS2 — CID 143181343

About N-[6-[1-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,3-benzothiazol-6-amine

N-[6-[1-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,3-benzothiazol-6-amine (PubChem CID 143181343) has the molecular formula C22H22N6OS2 and a molecular weight of 450.59 g/mol. Its IUPAC name is N-[6-[1-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,3-benzothiazol-6-amine.

Molecular Properties

• Compound Name: N-[6-[1-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,3-benzothiazol-6-amine
• PubChem CID: 143181343
• Molecular Formula: C22H22N6OS2
• Molecular Weight: 450.59 g/mol
• Exact Mass: 450.13
• IUPAC Name: N-[6-[1-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,3-benzothiazol-6-amine
• SMILES: C=S(=O)(C1CC1)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1
• InChI: InChI=1S/C22H22N6OS2/c1-31(29,16-3-4-16)28-8-6-14(7-9-28)19-11-17-21(23-12-24-22(17)27-19)26-15-2-5-18-20(10-15)30-13-25-18/h2,5-6,10-13,16H,1,3-4,7-9H2,(H2,23,24,26,27)
• InChIKey: JYSUSZJFBVSYQH-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.59
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-[1-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,3-benzothiazol-6-amine?

The IUPAC name of N-[6-[1-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,3-benzothiazol-6-amine (CID 143181343) is N-[6-[1-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,3-benzothiazol-6-amine.

What is the SMILES notation for N-[6-[1-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,3-benzothiazol-6-amine?

The canonical SMILES for N-[6-[1-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,3-benzothiazol-6-amine is C=S(=O)(C1CC1)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1.

What is the InChIKey of N-[6-[1-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,3-benzothiazol-6-amine?

The InChIKey is JYSUSZJFBVSYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6OS2/c1-31(29,16-3-4-16)28-8-6-14(7-9-28)19-11-17-21(23-12-24-22(17)27-19)26-15-2-5-18-20(10-15)30-13-25-18/h2,5-6,10-13,16H,1,3-4,7-9H2,(H2,23,24,26,27).

What are the key properties of N-[6-[1-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,3-benzothiazol-6-amine?

N-[6-[1-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,3-benzothiazol-6-amine has a molecular weight of 450.59 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[1-(cyclopropyl-methylidene-oxo-λ6-sulfanyl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,3-benzothiazol-6-amine is sourced from PubChem (CID 143181343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).