5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-4-methoxybenzenecarboximidoyl]-2-[3-amino-3-[(4-methyl-1,3-thiazol-2-yl)methyl]azetidin-1-yl]pyridine-3-carbonitrile

C29H28Cl2N8O2S — CID 170708933

About 5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-4-methoxybenzenecarboximidoyl]-2-[3-amino-3-[(4-methyl-1,3-thiazol-2-yl)methyl]azetidin-1-yl]pyridine-3-carbonitrile

5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-4-methoxybenzenecarboximidoyl]-2-[3-amino-3-[(4-methyl-1,3-thiazol-2-yl)methyl]azetidin-1-yl]pyridine-3-carbonitrile (PubChem CID 170708933) has the molecular formula C29H28Cl2N8O2S and a molecular weight of 623.57 g/mol. Its IUPAC name is 5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-4-methoxybenzenecarboximidoyl]-2-[3-amino-3-[(4-methyl-1,3-thiazol-2-yl)methyl]azetidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-4-methoxybenzenecarboximidoyl]-2-[3-amino-3-[(4-methyl-1,3-thiazol-2-yl)methyl]azetidin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 170708933
• Molecular Formula: C29H28Cl2N8O2S
• Molecular Weight: 623.57 g/mol
• Exact Mass: 622.14
• IUPAC Name: 5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-4-methoxybenzenecarboximidoyl]-2-[3-amino-3-[(4-methyl-1,3-thiazol-2-yl)methyl]azetidin-1-yl]pyridine-3-carbonitrile
• SMILES: [H]/N=C(\c1cnc(N2CC(N)(Cc3nc(C)cs3)C2)c(C#N)c1)c1cc(O[C@H](C)c2c(Cl)cncc2Cl)c(OC)cc1N
• InChI: InChI=1S/C29H28Cl2N8O2S/c1-15-12-42-25(38-15)7-29(35)13-39(14-29)28-17(8-32)4-18(9-37-28)27(34)19-5-24(23(40-3)6-22(19)33)41-16(2)26-20(30)10-36-11-21(26)31/h4-6,9-12,16,34H,7,13-14,33,35H2,1-3H3/b34-27+/t16-/m1/s1
• InChIKey: NRHISKUAFNZWDH-JBZTZMEYSA-N
• XLogP: 5.33
• TPSA: 160.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	623.57
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-4-methoxybenzenecarboximidoyl]-2-[3-amino-3-[(4-methyl-1,3-thiazol-2-yl)methyl]azetidin-1-yl]pyridine-3-carbonitrile?

The IUPAC name of 5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-4-methoxybenzenecarboximidoyl]-2-[3-amino-3-[(4-methyl-1,3-thiazol-2-yl)methyl]azetidin-1-yl]pyridine-3-carbonitrile (CID 170708933) is 5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-4-methoxybenzenecarboximidoyl]-2-[3-amino-3-[(4-methyl-1,3-thiazol-2-yl)methyl]azetidin-1-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-4-methoxybenzenecarboximidoyl]-2-[3-amino-3-[(4-methyl-1,3-thiazol-2-yl)methyl]azetidin-1-yl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-4-methoxybenzenecarboximidoyl]-2-[3-amino-3-[(4-methyl-1,3-thiazol-2-yl)methyl]azetidin-1-yl]pyridine-3-carbonitrile is [H]/N=C(\c1cnc(N2CC(N)(Cc3nc(C)cs3)C2)c(C#N)c1)c1cc(O[C@H](C)c2c(Cl)cncc2Cl)c(OC)cc1N.

What is the InChIKey of 5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-4-methoxybenzenecarboximidoyl]-2-[3-amino-3-[(4-methyl-1,3-thiazol-2-yl)methyl]azetidin-1-yl]pyridine-3-carbonitrile?

The InChIKey is NRHISKUAFNZWDH-JBZTZMEYSA-N. The full InChI is InChI=1S/C29H28Cl2N8O2S/c1-15-12-42-25(38-15)7-29(35)13-39(14-29)28-17(8-32)4-18(9-37-28)27(34)19-5-24(23(40-3)6-22(19)33)41-16(2)26-20(30)10-36-11-21(26)31/h4-6,9-12,16,34H,7,13-14,33,35H2,1-3H3/b34-27+/t16-/m1/s1.

What are the key properties of 5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-4-methoxybenzenecarboximidoyl]-2-[3-amino-3-[(4-methyl-1,3-thiazol-2-yl)methyl]azetidin-1-yl]pyridine-3-carbonitrile?

5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-4-methoxybenzenecarboximidoyl]-2-[3-amino-3-[(4-methyl-1,3-thiazol-2-yl)methyl]azetidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 623.57 g/mol, XLogP of 5.33, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-4-methoxybenzenecarboximidoyl]-2-[3-amino-3-[(4-methyl-1,3-thiazol-2-yl)methyl]azetidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 170708933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).