3-chloro-6-[(2,6-dimethyl-3-pyridinyl)methyl]-4-ethynyl-N-prop-2-ynyl-7,8-dihydro-5H-2,6-naphthyridin-1-amine

C21H21ClN4 — CID 166474946

IUPAC3-chloro-6-[(2,6-dimethyl-3-pyridinyl)methyl]-4-ethynyl-N-prop-2-ynyl-7,8-dihydro-5H-2,6-naphthyridin-1-amine
SMILESC#CCNc1nc(Cl)c(C#C)c2c1CCN(Cc1ccc(C)nc1C)C2
InChIInChI=1S/C21H21ClN4/c1-5-10-23-21-18-9-11-26(12-16-8-7-14(3)24-15(16)4)13-19(18)17(6-2)20(22)25-21/h1-2,7-8H,9-13H2,3-4H3,(H,23,25)
InChIKeyRLMSHYZBVJWHAD-UHFFFAOYSA-N
MW364.88 g/mol
LogP3.33
Rot. Bonds4

About 3-chloro-6-[(2,6-dimethyl-3-pyridinyl)methyl]-4-ethynyl-N-prop-2-ynyl-7,8-dihydro-5H-2,6-naphthyridin-1-amine

3-chloro-6-[(2,6-dimethyl-3-pyridinyl)methyl]-4-ethynyl-N-prop-2-ynyl-7,8-dihydro-5H-2,6-naphthyridin-1-amine (PubChem CID 166474946) has the molecular formula C21H21ClN4 and a molecular weight of 364.88 g/mol. Its IUPAC name is 3-chloro-6-[(2,6-dimethyl-3-pyridinyl)methyl]-4-ethynyl-N-prop-2-ynyl-7,8-dihydro-5H-2,6-naphthyridin-1-amine.

Molecular Properties

Compound Name3-chloro-6-[(2,6-dimethyl-3-pyridinyl)methyl]-4-ethynyl-N-prop-2-ynyl-7,8-dihydro-5H-2,6-naphthyridin-1-amine
PubChem CID166474946
Molecular FormulaC21H21ClN4
Molecular Weight364.88 g/mol
Exact Mass364.15
IUPAC Name3-chloro-6-[(2,6-dimethyl-3-pyridinyl)methyl]-4-ethynyl-N-prop-2-ynyl-7,8-dihydro-5H-2,6-naphthyridin-1-amine
SMILESC#CCNc1nc(Cl)c(C#C)c2c1CCN(Cc1ccc(C)nc1C)C2
InChIInChI=1S/C21H21ClN4/c1-5-10-23-21-18-9-11-26(12-16-8-7-14(3)24-15(16)4)13-19(18)17(6-2)20(22)25-21/h1-2,7-8H,9-13H2,3-4H3,(H,23,25)
InChIKeyRLMSHYZBVJWHAD-UHFFFAOYSA-N
XLogP3.33
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.88
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[(2,6-dimethyl-3-pyridinyl)methyl]-4-ethynyl-N-prop-2-ynyl-7,8-dihydro-5H-2,6-naphthyridin-1-amine?
The IUPAC name of 3-chloro-6-[(2,6-dimethyl-3-pyridinyl)methyl]-4-ethynyl-N-prop-2-ynyl-7,8-dihydro-5H-2,6-naphthyridin-1-amine (CID 166474946) is 3-chloro-6-[(2,6-dimethyl-3-pyridinyl)methyl]-4-ethynyl-N-prop-2-ynyl-7,8-dihydro-5H-2,6-naphthyridin-1-amine.
What is the SMILES notation for 3-chloro-6-[(2,6-dimethyl-3-pyridinyl)methyl]-4-ethynyl-N-prop-2-ynyl-7,8-dihydro-5H-2,6-naphthyridin-1-amine?
The canonical SMILES for 3-chloro-6-[(2,6-dimethyl-3-pyridinyl)methyl]-4-ethynyl-N-prop-2-ynyl-7,8-dihydro-5H-2,6-naphthyridin-1-amine is C#CCNc1nc(Cl)c(C#C)c2c1CCN(Cc1ccc(C)nc1C)C2.
What is the InChIKey of 3-chloro-6-[(2,6-dimethyl-3-pyridinyl)methyl]-4-ethynyl-N-prop-2-ynyl-7,8-dihydro-5H-2,6-naphthyridin-1-amine?
The InChIKey is RLMSHYZBVJWHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4/c1-5-10-23-21-18-9-11-26(12-16-8-7-14(3)24-15(16)4)13-19(18)17(6-2)20(22)25-21/h1-2,7-8H,9-13H2,3-4H3,(H,23,25).
What are the key properties of 3-chloro-6-[(2,6-dimethyl-3-pyridinyl)methyl]-4-ethynyl-N-prop-2-ynyl-7,8-dihydro-5H-2,6-naphthyridin-1-amine?
3-chloro-6-[(2,6-dimethyl-3-pyridinyl)methyl]-4-ethynyl-N-prop-2-ynyl-7,8-dihydro-5H-2,6-naphthyridin-1-amine has a molecular weight of 364.88 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-[(2,6-dimethyl-3-pyridinyl)methyl]-4-ethynyl-N-prop-2-ynyl-7,8-dihydro-5H-2,6-naphthyridin-1-amine is sourced from PubChem (CID 166474946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).