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

C22H28Cl3N5O — CID 50906395

IUPAC4-N-[5-chloro-4-[3,5-dichloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
SMILESNC1CCC(Nc2cc(-c3nc(NCC4CCOCC4)c(Cl)cc3Cl)c(Cl)cn2)CC1
InChIInChI=1S/C22H28Cl3N5O/c23-17-10-18(24)22(28-11-13-5-7-31-8-6-13)30-21(17)16-9-20(27-12-19(16)25)29-15-3-1-14(26)2-4-15/h9-10,12-15H,1-8,11,26H2,(H,27,29)(H,28,30)
InChIKeyKORJSJHODXVHRX-UHFFFAOYSA-N
MW484.86 g/mol
LogP5.62
Rot. Bonds6

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

4-N-[5-chloro-4-[3,5-dichloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine (PubChem CID 50906395) has the molecular formula C22H28Cl3N5O and a molecular weight of 484.86 g/mol. Its IUPAC name is 4-N-[5-chloro-4-[3,5-dichloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[5-chloro-4-[3,5-dichloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
PubChem CID50906395
Molecular FormulaC22H28Cl3N5O
Molecular Weight484.86 g/mol
Exact Mass483.14
IUPAC Name4-N-[5-chloro-4-[3,5-dichloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
SMILESNC1CCC(Nc2cc(-c3nc(NCC4CCOCC4)c(Cl)cc3Cl)c(Cl)cn2)CC1
InChIInChI=1S/C22H28Cl3N5O/c23-17-10-18(24)22(28-11-13-5-7-31-8-6-13)30-21(17)16-9-20(27-12-19(16)25)29-15-3-1-14(26)2-4-15/h9-10,12-15H,1-8,11,26H2,(H,27,29)(H,28,30)
InChIKeyKORJSJHODXVHRX-UHFFFAOYSA-N
XLogP5.62
TPSA85.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.86
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-[5-chloro-4-[3,5-dichloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[5-chloro-4-[3,5-dichloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine (CID 50906395) is 4-N-[5-chloro-4-[3,5-dichloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[5-chloro-4-[3,5-dichloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[5-chloro-4-[3,5-dichloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine is NC1CCC(Nc2cc(-c3nc(NCC4CCOCC4)c(Cl)cc3Cl)c(Cl)cn2)CC1.
What is the InChIKey of 4-N-[5-chloro-4-[3,5-dichloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine?
The InChIKey is KORJSJHODXVHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28Cl3N5O/c23-17-10-18(24)22(28-11-13-5-7-31-8-6-13)30-21(17)16-9-20(27-12-19(16)25)29-15-3-1-14(26)2-4-15/h9-10,12-15H,1-8,11,26H2,(H,27,29)(H,28,30).
What are the key properties of 4-N-[5-chloro-4-[3,5-dichloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine?
4-N-[5-chloro-4-[3,5-dichloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine has a molecular weight of 484.86 g/mol, XLogP of 5.62, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[5-chloro-4-[3,5-dichloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine is sourced from PubChem (CID 50906395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).