4-N-[5-chloro-4-[6-[[(2R,6S)-2,6-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine

C27H40ClN5O2 — CID 58127373

IUPAC4-N-[5-chloro-4-[6-[[(2R,6S)-2,6-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
SMILESCOCCNC1CCC(Nc2cc(-c3cccc(NCC4C[C@@H](C)O[C@@H](C)C4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C27H40ClN5O2/c1-18-13-20(14-19(2)35-18)16-30-26-6-4-5-25(33-26)23-15-27(31-17-24(23)28)32-22-9-7-21(8-10-22)29-11-12-34-3/h4-6,15,17-22,29H,7-14,16H2,1-3H3,(H,30,33)(H,31,32)/t18-,19+,20?,21?,22?
InChIKeyXTJBKCYRYSWLNN-SHGRKEFYSA-N
MW502.10 g/mol
LogP5.37
Rot. Bonds10

About 4-N-[5-chloro-4-[6-[[(2R,6S)-2,6-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine

4-N-[5-chloro-4-[6-[[(2R,6S)-2,6-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine (PubChem CID 58127373) has the molecular formula C27H40ClN5O2 and a molecular weight of 502.10 g/mol. Its IUPAC name is 4-N-[5-chloro-4-[6-[[(2R,6S)-2,6-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[5-chloro-4-[6-[[(2R,6S)-2,6-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
PubChem CID58127373
Molecular FormulaC27H40ClN5O2
Molecular Weight502.10 g/mol
Exact Mass501.29
IUPAC Name4-N-[5-chloro-4-[6-[[(2R,6S)-2,6-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
SMILESCOCCNC1CCC(Nc2cc(-c3cccc(NCC4C[C@@H](C)O[C@@H](C)C4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C27H40ClN5O2/c1-18-13-20(14-19(2)35-18)16-30-26-6-4-5-25(33-26)23-15-27(31-17-24(23)28)32-22-9-7-21(8-10-22)29-11-12-34-3/h4-6,15,17-22,29H,7-14,16H2,1-3H3,(H,30,33)(H,31,32)/t18-,19+,20?,21?,22?
InChIKeyXTJBKCYRYSWLNN-SHGRKEFYSA-N
XLogP5.37
TPSA80.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.10
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-N-[5-chloro-4-[6-[[(2R,6S)-2,6-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[5-chloro-4-[6-[[(2R,6S)-2,6-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[5-chloro-4-[6-[[(2R,6S)-2,6-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine (CID 58127373) is 4-N-[5-chloro-4-[6-[[(2R,6S)-2,6-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[5-chloro-4-[6-[[(2R,6S)-2,6-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[5-chloro-4-[6-[[(2R,6S)-2,6-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine is COCCNC1CCC(Nc2cc(-c3cccc(NCC4C[C@@H](C)O[C@@H](C)C4)n3)c(Cl)cn2)CC1.
What is the InChIKey of 4-N-[5-chloro-4-[6-[[(2R,6S)-2,6-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine?
The InChIKey is XTJBKCYRYSWLNN-SHGRKEFYSA-N. The full InChI is InChI=1S/C27H40ClN5O2/c1-18-13-20(14-19(2)35-18)16-30-26-6-4-5-25(33-26)23-15-27(31-17-24(23)28)32-22-9-7-21(8-10-22)29-11-12-34-3/h4-6,15,17-22,29H,7-14,16H2,1-3H3,(H,30,33)(H,31,32)/t18-,19+,20?,21?,22?.
What are the key properties of 4-N-[5-chloro-4-[6-[[(2R,6S)-2,6-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine?
4-N-[5-chloro-4-[6-[[(2R,6S)-2,6-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine has a molecular weight of 502.10 g/mol, XLogP of 5.37, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[5-chloro-4-[6-[[(2R,6S)-2,6-dimethyloxan-4-yl]methylamino]-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine is sourced from PubChem (CID 58127373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).