4-[4-[(2-amino-1,3-benzothiazol-6-yl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde

C20H18N6OS — CID 143483099

About 4-[4-[(2-amino-1,3-benzothiazol-6-yl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde

4-[4-[(2-amino-1,3-benzothiazol-6-yl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde (PubChem CID 143483099) has the molecular formula C20H18N6OS and a molecular weight of 390.47 g/mol. Its IUPAC name is 4-[4-[(2-amino-1,3-benzothiazol-6-yl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde.

Molecular Properties

• Compound Name: 4-[4-[(2-amino-1,3-benzothiazol-6-yl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde
• PubChem CID: 143483099
• Molecular Formula: C20H18N6OS
• Molecular Weight: 390.47 g/mol
• Exact Mass: 390.13
• IUPAC Name: 4-[4-[(2-amino-1,3-benzothiazol-6-yl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde
• SMILES: Nc1nc2ccc(Nc3ccnc4[nH]c(C5=CCN(C=O)CC5)cc34)cc2s1
• InChI: InChI=1S/C20H18N6OS/c21-20-25-16-2-1-13(9-18(16)28-20)23-15-3-6-22-19-14(15)10-17(24-19)12-4-7-26(11-27)8-5-12/h1-4,6,9-11H,5,7-8H2,(H2,21,25)(H2,22,23,24)
• InChIKey: YFZASKGHZWBDSJ-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 99.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.47
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-amino-1,3-benzothiazol-6-yl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde?

The IUPAC name of 4-[4-[(2-amino-1,3-benzothiazol-6-yl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde (CID 143483099) is 4-[4-[(2-amino-1,3-benzothiazol-6-yl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde.

What is the SMILES notation for 4-[4-[(2-amino-1,3-benzothiazol-6-yl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde?

The canonical SMILES for 4-[4-[(2-amino-1,3-benzothiazol-6-yl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde is Nc1nc2ccc(Nc3ccnc4[nH]c(C5=CCN(C=O)CC5)cc34)cc2s1.

What is the InChIKey of 4-[4-[(2-amino-1,3-benzothiazol-6-yl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde?

The InChIKey is YFZASKGHZWBDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6OS/c21-20-25-16-2-1-13(9-18(16)28-20)23-15-3-6-22-19-14(15)10-17(24-19)12-4-7-26(11-27)8-5-12/h1-4,6,9-11H,5,7-8H2,(H2,21,25)(H2,22,23,24).

What are the key properties of 4-[4-[(2-amino-1,3-benzothiazol-6-yl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde?

4-[4-[(2-amino-1,3-benzothiazol-6-yl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde has a molecular weight of 390.47 g/mol, XLogP of 3.74, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(2-amino-1,3-benzothiazol-6-yl)amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carbaldehyde is sourced from PubChem (CID 143483099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).