5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-4-methoxybenzenecarboximidoyl]-2-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-3-methylazetidin-1-yl]pyridine-3-carbonitrile

C27H29Cl2N7O3S — CID 171827776

About 5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-4-methoxybenzenecarboximidoyl]-2-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-3-methylazetidin-1-yl]pyridine-3-carbonitrile

5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-4-methoxybenzenecarboximidoyl]-2-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-3-methylazetidin-1-yl]pyridine-3-carbonitrile (PubChem CID 171827776) has the molecular formula C27H29Cl2N7O3S and a molecular weight of 602.55 g/mol. Its IUPAC name is 5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-4-methoxybenzenecarboximidoyl]-2-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-3-methylazetidin-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-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-3-methylazetidin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 171827776
• Molecular Formula: C27H29Cl2N7O3S
• Molecular Weight: 602.55 g/mol
• Exact Mass: 601.14
• IUPAC Name: 5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-4-methoxybenzenecarboximidoyl]-2-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-3-methylazetidin-1-yl]pyridine-3-carbonitrile
• SMILES: [H]/N=C(\c1cnc(N2CC(C)(N=S(C)(C)=O)C2)c(C#N)c1)c1cc(O[C@H](C)c2c(Cl)cncc2Cl)c(OC)cc1N
• InChI: InChI=1S/C27H29Cl2N7O3S/c1-15(24-19(28)11-33-12-20(24)29)39-23-7-18(21(31)8-22(23)38-3)25(32)17-6-16(9-30)26(34-10-17)36-13-27(2,14-36)35-40(4,5)37/h6-8,10-12,15,32H,13-14,31H2,1-5H3/b32-25+/t15-/m1/s1
• InChIKey: GBEQIPUGOUYFQZ-CDLVCJQSSA-N
• XLogP: 5.11
• TPSA: 150.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.55
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-3-methylazetidin-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-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-3-methylazetidin-1-yl]pyridine-3-carbonitrile (CID 171827776) is 5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-4-methoxybenzenecarboximidoyl]-2-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-3-methylazetidin-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-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-3-methylazetidin-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-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-3-methylazetidin-1-yl]pyridine-3-carbonitrile is [H]/N=C(\c1cnc(N2CC(C)(N=S(C)(C)=O)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-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-3-methylazetidin-1-yl]pyridine-3-carbonitrile?

The InChIKey is GBEQIPUGOUYFQZ-CDLVCJQSSA-N. The full InChI is InChI=1S/C27H29Cl2N7O3S/c1-15(24-19(28)11-33-12-20(24)29)39-23-7-18(21(31)8-22(23)38-3)25(32)17-6-16(9-30)26(34-10-17)36-13-27(2,14-36)35-40(4,5)37/h6-8,10-12,15,32H,13-14,31H2,1-5H3/b32-25+/t15-/m1/s1.

What are the key properties of 5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-4-methoxybenzenecarboximidoyl]-2-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-3-methylazetidin-1-yl]pyridine-3-carbonitrile?

5-[2-amino-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-4-methoxybenzenecarboximidoyl]-2-[3-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-3-methylazetidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 602.55 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 10 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-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-3-methylazetidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 171827776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).