6-[[(3S)-4-amino-3-[(6-amino-4-methyl-2-pyridinyl)methoxy]butoxy]methyl]-4-methylpyridin-2-amine

C18H27N5O2 — CID 71710902

IUPAC6-[[(3S)-4-amino-3-[(6-amino-4-methyl-2-pyridinyl)methoxy]butoxy]methyl]-4-methylpyridin-2-amine
SMILESCc1cc(N)nc(COCC[C@@H](CN)OCc2cc(C)cc(N)n2)c1
InChIInChI=1S/C18H27N5O2/c1-12-5-14(22-17(20)7-12)10-24-4-3-16(9-19)25-11-15-6-13(2)8-18(21)23-15/h5-8,16H,3-4,9-11,19H2,1-2H3,(H2,20,22)(H2,21,23)/t16-/m0/s1
InChIKeyZLWWYKPNQBCOKF-INIZCTEOSA-N
MW345.45 g/mol
LogP1.71
Rot. Bonds9

About 6-[[(3S)-4-amino-3-[(6-amino-4-methyl-2-pyridinyl)methoxy]butoxy]methyl]-4-methylpyridin-2-amine

6-[[(3S)-4-amino-3-[(6-amino-4-methyl-2-pyridinyl)methoxy]butoxy]methyl]-4-methylpyridin-2-amine (PubChem CID 71710902) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is 6-[[(3S)-4-amino-3-[(6-amino-4-methyl-2-pyridinyl)methoxy]butoxy]methyl]-4-methylpyridin-2-amine.

Molecular Properties

Compound Name6-[[(3S)-4-amino-3-[(6-amino-4-methyl-2-pyridinyl)methoxy]butoxy]methyl]-4-methylpyridin-2-amine
PubChem CID71710902
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC Name6-[[(3S)-4-amino-3-[(6-amino-4-methyl-2-pyridinyl)methoxy]butoxy]methyl]-4-methylpyridin-2-amine
SMILESCc1cc(N)nc(COCC[C@@H](CN)OCc2cc(C)cc(N)n2)c1
InChIInChI=1S/C18H27N5O2/c1-12-5-14(22-17(20)7-12)10-24-4-3-16(9-19)25-11-15-6-13(2)8-18(21)23-15/h5-8,16H,3-4,9-11,19H2,1-2H3,(H2,20,22)(H2,21,23)/t16-/m0/s1
InChIKeyZLWWYKPNQBCOKF-INIZCTEOSA-N
XLogP1.71
TPSA122.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[(3S)-4-amino-3-[(6-amino-4-methyl-2-pyridinyl)methoxy]butoxy]methyl]-4-methylpyridin-2-amine?
The IUPAC name of 6-[[(3S)-4-amino-3-[(6-amino-4-methyl-2-pyridinyl)methoxy]butoxy]methyl]-4-methylpyridin-2-amine (CID 71710902) is 6-[[(3S)-4-amino-3-[(6-amino-4-methyl-2-pyridinyl)methoxy]butoxy]methyl]-4-methylpyridin-2-amine.
What is the SMILES notation for 6-[[(3S)-4-amino-3-[(6-amino-4-methyl-2-pyridinyl)methoxy]butoxy]methyl]-4-methylpyridin-2-amine?
The canonical SMILES for 6-[[(3S)-4-amino-3-[(6-amino-4-methyl-2-pyridinyl)methoxy]butoxy]methyl]-4-methylpyridin-2-amine is Cc1cc(N)nc(COCC[C@@H](CN)OCc2cc(C)cc(N)n2)c1.
What is the InChIKey of 6-[[(3S)-4-amino-3-[(6-amino-4-methyl-2-pyridinyl)methoxy]butoxy]methyl]-4-methylpyridin-2-amine?
The InChIKey is ZLWWYKPNQBCOKF-INIZCTEOSA-N. The full InChI is InChI=1S/C18H27N5O2/c1-12-5-14(22-17(20)7-12)10-24-4-3-16(9-19)25-11-15-6-13(2)8-18(21)23-15/h5-8,16H,3-4,9-11,19H2,1-2H3,(H2,20,22)(H2,21,23)/t16-/m0/s1.
What are the key properties of 6-[[(3S)-4-amino-3-[(6-amino-4-methyl-2-pyridinyl)methoxy]butoxy]methyl]-4-methylpyridin-2-amine?
6-[[(3S)-4-amino-3-[(6-amino-4-methyl-2-pyridinyl)methoxy]butoxy]methyl]-4-methylpyridin-2-amine has a molecular weight of 345.45 g/mol, XLogP of 1.71, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3S)-4-amino-3-[(6-amino-4-methyl-2-pyridinyl)methoxy]butoxy]methyl]-4-methylpyridin-2-amine is sourced from PubChem (CID 71710902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).