[7-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-(2-methyl-3-pyridinyl)methanone

C27H23Cl2N7O3 — CID 166462355

IUPAC[7-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-(2-methyl-3-pyridinyl)methanone
SMILES[H]/N=C(\c1cnc2c(c1)N(C(=O)c1cccnc1C)CCO2)c1cc(O[C@H](N)c2c(Cl)cncc2Cl)ccc1N
InChIInChI=1S/C27H23Cl2N7O3/c1-14-17(3-2-6-34-14)27(37)36-7-8-38-26-22(36)9-15(11-35-26)24(31)18-10-16(4-5-21(18)30)39-25(32)23-19(28)12-33-13-20(23)29/h2-6,9-13,25,31H,7-8,30,32H2,1H3/b31-24+/t25-/m0/s1
InChIKeySKCASGFQBQSKEY-ZRRPGFMYSA-N
MW564.43 g/mol
LogP4.56
Rot. Bonds6

About [7-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-(2-methyl-3-pyridinyl)methanone

[7-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-(2-methyl-3-pyridinyl)methanone (PubChem CID 166462355) has the molecular formula C27H23Cl2N7O3 and a molecular weight of 564.43 g/mol. Its IUPAC name is [7-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-(2-methyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[7-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-(2-methyl-3-pyridinyl)methanone
PubChem CID166462355
Molecular FormulaC27H23Cl2N7O3
Molecular Weight564.43 g/mol
Exact Mass563.12
IUPAC Name[7-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-(2-methyl-3-pyridinyl)methanone
SMILES[H]/N=C(\c1cnc2c(c1)N(C(=O)c1cccnc1C)CCO2)c1cc(O[C@H](N)c2c(Cl)cncc2Cl)ccc1N
InChIInChI=1S/C27H23Cl2N7O3/c1-14-17(3-2-6-34-14)27(37)36-7-8-38-26-22(36)9-15(11-35-26)24(31)18-10-16(4-5-21(18)30)39-25(32)23-19(28)12-33-13-20(23)29/h2-6,9-13,25,31H,7-8,30,32H2,1H3/b31-24+/t25-/m0/s1
InChIKeySKCASGFQBQSKEY-ZRRPGFMYSA-N
XLogP4.56
TPSA153.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.43
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-(2-methyl-3-pyridinyl)methanone?
The IUPAC name of [7-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-(2-methyl-3-pyridinyl)methanone (CID 166462355) is [7-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-(2-methyl-3-pyridinyl)methanone.
What is the SMILES notation for [7-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-(2-methyl-3-pyridinyl)methanone?
The canonical SMILES for [7-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-(2-methyl-3-pyridinyl)methanone is [H]/N=C(\c1cnc2c(c1)N(C(=O)c1cccnc1C)CCO2)c1cc(O[C@H](N)c2c(Cl)cncc2Cl)ccc1N.
What is the InChIKey of [7-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-(2-methyl-3-pyridinyl)methanone?
The InChIKey is SKCASGFQBQSKEY-ZRRPGFMYSA-N. The full InChI is InChI=1S/C27H23Cl2N7O3/c1-14-17(3-2-6-34-14)27(37)36-7-8-38-26-22(36)9-15(11-35-26)24(31)18-10-16(4-5-21(18)30)39-25(32)23-19(28)12-33-13-20(23)29/h2-6,9-13,25,31H,7-8,30,32H2,1H3/b31-24+/t25-/m0/s1.
What are the key properties of [7-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-(2-methyl-3-pyridinyl)methanone?
[7-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-(2-methyl-3-pyridinyl)methanone has a molecular weight of 564.43 g/mol, XLogP of 4.56, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[2-amino-5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]benzenecarboximidoyl]-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-(2-methyl-3-pyridinyl)methanone is sourced from PubChem (CID 166462355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).