6-[[(1S,2E)-2-amino-2-(3-amino-1,3-oxazinan-2-ylidene)-1-(6-fluoro-2-methyl-3-pyridinyl)ethyl]amino]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile

C27H32ClFN8O — CID 145229777

About 6-[[(1S,2E)-2-amino-2-(3-amino-1,3-oxazinan-2-ylidene)-1-(6-fluoro-2-methyl-3-pyridinyl)ethyl]amino]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile

6-[[(1S,2E)-2-amino-2-(3-amino-1,3-oxazinan-2-ylidene)-1-(6-fluoro-2-methyl-3-pyridinyl)ethyl]amino]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile (PubChem CID 145229777) has the molecular formula C27H32ClFN8O and a molecular weight of 539.06 g/mol. Its IUPAC name is 6-[[(1S,2E)-2-amino-2-(3-amino-1,3-oxazinan-2-ylidene)-1-(6-fluoro-2-methyl-3-pyridinyl)ethyl]amino]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[[(1S,2E)-2-amino-2-(3-amino-1,3-oxazinan-2-ylidene)-1-(6-fluoro-2-methyl-3-pyridinyl)ethyl]amino]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
• PubChem CID: 145229777
• Molecular Formula: C27H32ClFN8O
• Molecular Weight: 539.06 g/mol
• Exact Mass: 538.24
• IUPAC Name: 6-[[(1S,2E)-2-amino-2-(3-amino-1,3-oxazinan-2-ylidene)-1-(6-fluoro-2-methyl-3-pyridinyl)ethyl]amino]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
• SMILES: Cc1nc(F)ccc1[C@H](Nc1cc(Cl)c2ncc(C#N)c(NCC(C)(C)C)c2c1)/C(N)=C1\OCCCN1N
• InChI: InChI=1S/C27H32ClFN8O/c1-15-18(6-7-21(29)35-15)25(22(31)26-37(32)8-5-9-38-26)36-17-10-19-23(34-14-27(2,3)4)16(12-30)13-33-24(19)20(28)11-17/h6-7,10-11,13,25,36H,5,8-9,14,31-32H2,1-4H3,(H,33,34)/b26-22+/t25-/m0/s1
• InChIKey: NMSSVGGCINXDQQ-ZIIZBSPPSA-N
• XLogP: 4.94
• TPSA: 138.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.06
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[(1S,2E)-2-amino-2-(3-amino-1,3-oxazinan-2-ylidene)-1-(6-fluoro-2-methyl-3-pyridinyl)ethyl]amino]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?

The IUPAC name of 6-[[(1S,2E)-2-amino-2-(3-amino-1,3-oxazinan-2-ylidene)-1-(6-fluoro-2-methyl-3-pyridinyl)ethyl]amino]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile (CID 145229777) is 6-[[(1S,2E)-2-amino-2-(3-amino-1,3-oxazinan-2-ylidene)-1-(6-fluoro-2-methyl-3-pyridinyl)ethyl]amino]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile.

What is the SMILES notation for 6-[[(1S,2E)-2-amino-2-(3-amino-1,3-oxazinan-2-ylidene)-1-(6-fluoro-2-methyl-3-pyridinyl)ethyl]amino]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?

The canonical SMILES for 6-[[(1S,2E)-2-amino-2-(3-amino-1,3-oxazinan-2-ylidene)-1-(6-fluoro-2-methyl-3-pyridinyl)ethyl]amino]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile is Cc1nc(F)ccc1[C@H](Nc1cc(Cl)c2ncc(C#N)c(NCC(C)(C)C)c2c1)/C(N)=C1\OCCCN1N.

What is the InChIKey of 6-[[(1S,2E)-2-amino-2-(3-amino-1,3-oxazinan-2-ylidene)-1-(6-fluoro-2-methyl-3-pyridinyl)ethyl]amino]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?

The InChIKey is NMSSVGGCINXDQQ-ZIIZBSPPSA-N. The full InChI is InChI=1S/C27H32ClFN8O/c1-15-18(6-7-21(29)35-15)25(22(31)26-37(32)8-5-9-38-26)36-17-10-19-23(34-14-27(2,3)4)16(12-30)13-33-24(19)20(28)11-17/h6-7,10-11,13,25,36H,5,8-9,14,31-32H2,1-4H3,(H,33,34)/b26-22+/t25-/m0/s1.

What are the key properties of 6-[[(1S,2E)-2-amino-2-(3-amino-1,3-oxazinan-2-ylidene)-1-(6-fluoro-2-methyl-3-pyridinyl)ethyl]amino]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?

6-[[(1S,2E)-2-amino-2-(3-amino-1,3-oxazinan-2-ylidene)-1-(6-fluoro-2-methyl-3-pyridinyl)ethyl]amino]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile has a molecular weight of 539.06 g/mol, XLogP of 4.94, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(1S,2E)-2-amino-2-(3-amino-1,3-oxazinan-2-ylidene)-1-(6-fluoro-2-methyl-3-pyridinyl)ethyl]amino]-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile is sourced from PubChem (CID 145229777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).