2-N-(5-chloro-2-methoxy-3-pyridinyl)-6-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-5-methylpyridine-2,3,6-triamine

C19H20ClFN6O — CID 86702337

IUPAC2-N-(5-chloro-2-methoxy-3-pyridinyl)-6-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-5-methylpyridine-2,3,6-triamine
SMILESCOc1ncc(Cl)cc1Nc1nc(N[C@@H](C)c2ccc(F)cn2)c(C)cc1N
InChIInChI=1S/C19H20ClFN6O/c1-10-6-14(22)18(26-16-7-12(20)8-24-19(16)28-3)27-17(10)25-11(2)15-5-4-13(21)9-23-15/h4-9,11H,22H2,1-3H3,(H2,25,26,27)/t11-/m0/s1
InChIKeyFBJFBSJQNNHSTB-NSHDSACASA-N
MW402.86 g/mol
LogP4.48
Rot. Bonds6

About 2-N-(5-chloro-2-methoxy-3-pyridinyl)-6-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-5-methylpyridine-2,3,6-triamine

2-N-(5-chloro-2-methoxy-3-pyridinyl)-6-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-5-methylpyridine-2,3,6-triamine (PubChem CID 86702337) has the molecular formula C19H20ClFN6O and a molecular weight of 402.86 g/mol. Its IUPAC name is 2-N-(5-chloro-2-methoxy-3-pyridinyl)-6-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-5-methylpyridine-2,3,6-triamine.

Molecular Properties

Compound Name2-N-(5-chloro-2-methoxy-3-pyridinyl)-6-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-5-methylpyridine-2,3,6-triamine
PubChem CID86702337
Molecular FormulaC19H20ClFN6O
Molecular Weight402.86 g/mol
Exact Mass402.14
IUPAC Name2-N-(5-chloro-2-methoxy-3-pyridinyl)-6-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-5-methylpyridine-2,3,6-triamine
SMILESCOc1ncc(Cl)cc1Nc1nc(N[C@@H](C)c2ccc(F)cn2)c(C)cc1N
InChIInChI=1S/C19H20ClFN6O/c1-10-6-14(22)18(26-16-7-12(20)8-24-19(16)28-3)27-17(10)25-11(2)15-5-4-13(21)9-23-15/h4-9,11H,22H2,1-3H3,(H2,25,26,27)/t11-/m0/s1
InChIKeyFBJFBSJQNNHSTB-NSHDSACASA-N
XLogP4.48
TPSA97.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.86
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-(5-chloro-2-methoxy-3-pyridinyl)-6-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-5-methylpyridine-2,3,6-triamine?
The IUPAC name of 2-N-(5-chloro-2-methoxy-3-pyridinyl)-6-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-5-methylpyridine-2,3,6-triamine (CID 86702337) is 2-N-(5-chloro-2-methoxy-3-pyridinyl)-6-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-5-methylpyridine-2,3,6-triamine.
What is the SMILES notation for 2-N-(5-chloro-2-methoxy-3-pyridinyl)-6-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-5-methylpyridine-2,3,6-triamine?
The canonical SMILES for 2-N-(5-chloro-2-methoxy-3-pyridinyl)-6-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-5-methylpyridine-2,3,6-triamine is COc1ncc(Cl)cc1Nc1nc(N[C@@H](C)c2ccc(F)cn2)c(C)cc1N.
What is the InChIKey of 2-N-(5-chloro-2-methoxy-3-pyridinyl)-6-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-5-methylpyridine-2,3,6-triamine?
The InChIKey is FBJFBSJQNNHSTB-NSHDSACASA-N. The full InChI is InChI=1S/C19H20ClFN6O/c1-10-6-14(22)18(26-16-7-12(20)8-24-19(16)28-3)27-17(10)25-11(2)15-5-4-13(21)9-23-15/h4-9,11H,22H2,1-3H3,(H2,25,26,27)/t11-/m0/s1.
What are the key properties of 2-N-(5-chloro-2-methoxy-3-pyridinyl)-6-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-5-methylpyridine-2,3,6-triamine?
2-N-(5-chloro-2-methoxy-3-pyridinyl)-6-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-5-methylpyridine-2,3,6-triamine has a molecular weight of 402.86 g/mol, XLogP of 4.48, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(5-chloro-2-methoxy-3-pyridinyl)-6-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-5-methylpyridine-2,3,6-triamine is sourced from PubChem (CID 86702337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).