[4-[hydroxy(methoxy)amino]phenyl] 4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C26H23N7O4S — CID 143181208

About [4-[hydroxy(methoxy)amino]phenyl] 4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

[4-[hydroxy(methoxy)amino]phenyl] 4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 143181208) has the molecular formula C26H23N7O4S and a molecular weight of 529.58 g/mol. Its IUPAC name is [4-[hydroxy(methoxy)amino]phenyl] 4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[hydroxy(methoxy)amino]phenyl] 4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 143181208
• Molecular Formula: C26H23N7O4S
• Molecular Weight: 529.58 g/mol
• Exact Mass: 529.15
• IUPAC Name: [4-[hydroxy(methoxy)amino]phenyl] 4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: CON(O)c1ccc(OC(=O)N2CC=C(c3cc4c(Nc5ccc6ncsc6c5)ncnc4[nH]3)CC2)cc1
• InChI: InChI=1S/C26H23N7O4S/c1-36-33(35)18-3-5-19(6-4-18)37-26(34)32-10-8-16(9-11-32)22-13-20-24(27-14-28-25(20)31-22)30-17-2-7-21-23(12-17)38-15-29-21/h2-8,12-15,35H,9-11H2,1H3,(H2,27,28,30,31)
• InChIKey: DUXDTVZTEDRXJW-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 128.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.58
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[hydroxy(methoxy)amino]phenyl] 4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of [4-[hydroxy(methoxy)amino]phenyl] 4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 143181208) is [4-[hydroxy(methoxy)amino]phenyl] 4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for [4-[hydroxy(methoxy)amino]phenyl] 4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for [4-[hydroxy(methoxy)amino]phenyl] 4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CON(O)c1ccc(OC(=O)N2CC=C(c3cc4c(Nc5ccc6ncsc6c5)ncnc4[nH]3)CC2)cc1.

What is the InChIKey of [4-[hydroxy(methoxy)amino]phenyl] 4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is DUXDTVZTEDRXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N7O4S/c1-36-33(35)18-3-5-19(6-4-18)37-26(34)32-10-8-16(9-11-32)22-13-20-24(27-14-28-25(20)31-22)30-17-2-7-21-23(12-17)38-15-29-21/h2-8,12-15,35H,9-11H2,1H3,(H2,27,28,30,31).

What are the key properties of [4-[hydroxy(methoxy)amino]phenyl] 4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

[4-[hydroxy(methoxy)amino]phenyl] 4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 529.58 g/mol, XLogP of 5.36, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[hydroxy(methoxy)amino]phenyl] 4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 143181208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).