1-N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-4-N-(2-methoxyethyl)-4-N-methylcyclohexane-1,4-diamine

C26H37Cl2N5O2 — CID 50905094

IUPAC1-N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-4-N-(2-methoxyethyl)-4-N-methylcyclohexane-1,4-diamine
SMILESCOCCN(C)C1CCC(Nc2cc(-c3nc(NCC4CCOCC4)ccc3Cl)c(Cl)cn2)CC1
InChIInChI=1S/C26H37Cl2N5O2/c1-33(11-14-34-2)20-5-3-19(4-6-20)31-25-15-21(23(28)17-30-25)26-22(27)7-8-24(32-26)29-16-18-9-12-35-13-10-18/h7-8,15,17-20H,3-6,9-14,16H2,1-2H3,(H,29,32)(H,30,31)
InChIKeyZFAIHHLOVUEOSL-UHFFFAOYSA-N
MW522.52 g/mol
LogP5.59
Rot. Bonds10

About 1-N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-4-N-(2-methoxyethyl)-4-N-methylcyclohexane-1,4-diamine

1-N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-4-N-(2-methoxyethyl)-4-N-methylcyclohexane-1,4-diamine (PubChem CID 50905094) has the molecular formula C26H37Cl2N5O2 and a molecular weight of 522.52 g/mol. Its IUPAC name is 1-N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-4-N-(2-methoxyethyl)-4-N-methylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name1-N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-4-N-(2-methoxyethyl)-4-N-methylcyclohexane-1,4-diamine
PubChem CID50905094
Molecular FormulaC26H37Cl2N5O2
Molecular Weight522.52 g/mol
Exact Mass521.23
IUPAC Name1-N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-4-N-(2-methoxyethyl)-4-N-methylcyclohexane-1,4-diamine
SMILESCOCCN(C)C1CCC(Nc2cc(-c3nc(NCC4CCOCC4)ccc3Cl)c(Cl)cn2)CC1
InChIInChI=1S/C26H37Cl2N5O2/c1-33(11-14-34-2)20-5-3-19(4-6-20)31-25-15-21(23(28)17-30-25)26-22(27)7-8-24(32-26)29-16-18-9-12-35-13-10-18/h7-8,15,17-20H,3-6,9-14,16H2,1-2H3,(H,29,32)(H,30,31)
InChIKeyZFAIHHLOVUEOSL-UHFFFAOYSA-N
XLogP5.59
TPSA71.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.52
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-4-N-(2-methoxyethyl)-4-N-methylcyclohexane-1,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-4-N-(2-methoxyethyl)-4-N-methylcyclohexane-1,4-diamine?
The IUPAC name of 1-N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-4-N-(2-methoxyethyl)-4-N-methylcyclohexane-1,4-diamine (CID 50905094) is 1-N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-4-N-(2-methoxyethyl)-4-N-methylcyclohexane-1,4-diamine.
What is the SMILES notation for 1-N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-4-N-(2-methoxyethyl)-4-N-methylcyclohexane-1,4-diamine?
The canonical SMILES for 1-N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-4-N-(2-methoxyethyl)-4-N-methylcyclohexane-1,4-diamine is COCCN(C)C1CCC(Nc2cc(-c3nc(NCC4CCOCC4)ccc3Cl)c(Cl)cn2)CC1.
What is the InChIKey of 1-N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-4-N-(2-methoxyethyl)-4-N-methylcyclohexane-1,4-diamine?
The InChIKey is ZFAIHHLOVUEOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37Cl2N5O2/c1-33(11-14-34-2)20-5-3-19(4-6-20)31-25-15-21(23(28)17-30-25)26-22(27)7-8-24(32-26)29-16-18-9-12-35-13-10-18/h7-8,15,17-20H,3-6,9-14,16H2,1-2H3,(H,29,32)(H,30,31).
What are the key properties of 1-N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-4-N-(2-methoxyethyl)-4-N-methylcyclohexane-1,4-diamine?
1-N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-4-N-(2-methoxyethyl)-4-N-methylcyclohexane-1,4-diamine has a molecular weight of 522.52 g/mol, XLogP of 5.59, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-4-N-(2-methoxyethyl)-4-N-methylcyclohexane-1,4-diamine is sourced from PubChem (CID 50905094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).