5-[2-amino-5-[(S)-amino-(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-2-(4-methylsulfonylpiperazin-1-yl)pyridine-3-carbonitrile

C25H25Cl2FN8O3S — CID 167156341

IUPAC5-[2-amino-5-[(S)-amino-(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-2-(4-methylsulfonylpiperazin-1-yl)pyridine-3-carbonitrile
SMILES[H]/N=C(\c1cnc(N2CCN(S(C)(=O)=O)CC2)c(C#N)c1)c1cc(O[C@H](N)c2c(Cl)cnc(C)c2Cl)c(F)cc1N
InChIInChI=1S/C25H25Cl2FN8O3S/c1-13-22(27)21(17(26)12-33-13)24(32)39-20-8-16(19(30)9-18(20)28)23(31)15-7-14(10-29)25(34-11-15)35-3-5-36(6-4-35)40(2,37)38/h7-9,11-12,24,31H,3-6,30,32H2,1-2H3/b31-23+/t24-/m0/s1
InChIKeyLRFOTLXBTPTKLJ-GUHNTWAQSA-N
MW607.50 g/mol
LogP3.22
Rot. Bonds7

About 5-[2-amino-5-[(S)-amino-(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-2-(4-methylsulfonylpiperazin-1-yl)pyridine-3-carbonitrile

5-[2-amino-5-[(S)-amino-(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-2-(4-methylsulfonylpiperazin-1-yl)pyridine-3-carbonitrile (PubChem CID 167156341) has the molecular formula C25H25Cl2FN8O3S and a molecular weight of 607.50 g/mol. Its IUPAC name is 5-[2-amino-5-[(S)-amino-(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-2-(4-methylsulfonylpiperazin-1-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[2-amino-5-[(S)-amino-(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-2-(4-methylsulfonylpiperazin-1-yl)pyridine-3-carbonitrile
PubChem CID167156341
Molecular FormulaC25H25Cl2FN8O3S
Molecular Weight607.50 g/mol
Exact Mass606.11
IUPAC Name5-[2-amino-5-[(S)-amino-(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-2-(4-methylsulfonylpiperazin-1-yl)pyridine-3-carbonitrile
SMILES[H]/N=C(\c1cnc(N2CCN(S(C)(=O)=O)CC2)c(C#N)c1)c1cc(O[C@H](N)c2c(Cl)cnc(C)c2Cl)c(F)cc1N
InChIInChI=1S/C25H25Cl2FN8O3S/c1-13-22(27)21(17(26)12-33-13)24(32)39-20-8-16(19(30)9-18(20)28)23(31)15-7-14(10-29)25(34-11-15)35-3-5-36(6-4-35)40(2,37)38/h7-9,11-12,24,31H,3-6,30,32H2,1-2H3/b31-23+/t24-/m0/s1
InChIKeyLRFOTLXBTPTKLJ-GUHNTWAQSA-N
XLogP3.22
TPSA175.31 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.50
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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 5-[2-amino-5-[(S)-amino-(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-2-(4-methylsulfonylpiperazin-1-yl)pyridine-3-carbonitrile?
The IUPAC name of 5-[2-amino-5-[(S)-amino-(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-2-(4-methylsulfonylpiperazin-1-yl)pyridine-3-carbonitrile (CID 167156341) is 5-[2-amino-5-[(S)-amino-(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-2-(4-methylsulfonylpiperazin-1-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 5-[2-amino-5-[(S)-amino-(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-2-(4-methylsulfonylpiperazin-1-yl)pyridine-3-carbonitrile?
The canonical SMILES for 5-[2-amino-5-[(S)-amino-(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-2-(4-methylsulfonylpiperazin-1-yl)pyridine-3-carbonitrile is [H]/N=C(\c1cnc(N2CCN(S(C)(=O)=O)CC2)c(C#N)c1)c1cc(O[C@H](N)c2c(Cl)cnc(C)c2Cl)c(F)cc1N.
What is the InChIKey of 5-[2-amino-5-[(S)-amino-(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-2-(4-methylsulfonylpiperazin-1-yl)pyridine-3-carbonitrile?
The InChIKey is LRFOTLXBTPTKLJ-GUHNTWAQSA-N. The full InChI is InChI=1S/C25H25Cl2FN8O3S/c1-13-22(27)21(17(26)12-33-13)24(32)39-20-8-16(19(30)9-18(20)28)23(31)15-7-14(10-29)25(34-11-15)35-3-5-36(6-4-35)40(2,37)38/h7-9,11-12,24,31H,3-6,30,32H2,1-2H3/b31-23+/t24-/m0/s1.
What are the key properties of 5-[2-amino-5-[(S)-amino-(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-2-(4-methylsulfonylpiperazin-1-yl)pyridine-3-carbonitrile?
5-[2-amino-5-[(S)-amino-(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-2-(4-methylsulfonylpiperazin-1-yl)pyridine-3-carbonitrile has a molecular weight of 607.50 g/mol, XLogP of 3.22, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-amino-5-[(S)-amino-(3,5-dichloro-2-methyl-4-pyridinyl)methoxy]-4-fluorobenzenecarboximidoyl]-2-(4-methylsulfonylpiperazin-1-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 167156341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).