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

C21H29ClN6O — CID 66954884

IUPAC1-[5-chloro-4-[6-(oxan-3-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]cyclohexane-1,4-diamine
SMILESNC1CCC(N)(c2cc(-c3cncc(NCC4CCCOC4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C21H29ClN6O/c22-17-10-26-19(21(24)5-3-15(23)4-6-21)8-16(17)18-11-25-12-20(28-18)27-9-14-2-1-7-29-13-14/h8,10-12,14-15H,1-7,9,13,23-24H2,(H,27,28)
InChIKeyXBYQUPQKILKVJO-UHFFFAOYSA-N
MW416.96 g/mol
LogP3.09
Rot. Bonds5

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

1-[5-chloro-4-[6-(oxan-3-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]cyclohexane-1,4-diamine (PubChem CID 66954884) has the molecular formula C21H29ClN6O and a molecular weight of 416.96 g/mol. Its IUPAC name is 1-[5-chloro-4-[6-(oxan-3-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name1-[5-chloro-4-[6-(oxan-3-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]cyclohexane-1,4-diamine
PubChem CID66954884
Molecular FormulaC21H29ClN6O
Molecular Weight416.96 g/mol
Exact Mass416.21
IUPAC Name1-[5-chloro-4-[6-(oxan-3-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]cyclohexane-1,4-diamine
SMILESNC1CCC(N)(c2cc(-c3cncc(NCC4CCCOC4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C21H29ClN6O/c22-17-10-26-19(21(24)5-3-15(23)4-6-21)8-16(17)18-11-25-12-20(28-18)27-9-14-2-1-7-29-13-14/h8,10-12,14-15H,1-7,9,13,23-24H2,(H,27,28)
InChIKeyXBYQUPQKILKVJO-UHFFFAOYSA-N
XLogP3.09
TPSA111.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.96
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-4-[6-(oxan-3-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]cyclohexane-1,4-diamine?
The IUPAC name of 1-[5-chloro-4-[6-(oxan-3-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]cyclohexane-1,4-diamine (CID 66954884) is 1-[5-chloro-4-[6-(oxan-3-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]cyclohexane-1,4-diamine.
What is the SMILES notation for 1-[5-chloro-4-[6-(oxan-3-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]cyclohexane-1,4-diamine?
The canonical SMILES for 1-[5-chloro-4-[6-(oxan-3-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]cyclohexane-1,4-diamine is NC1CCC(N)(c2cc(-c3cncc(NCC4CCCOC4)n3)c(Cl)cn2)CC1.
What is the InChIKey of 1-[5-chloro-4-[6-(oxan-3-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]cyclohexane-1,4-diamine?
The InChIKey is XBYQUPQKILKVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN6O/c22-17-10-26-19(21(24)5-3-15(23)4-6-21)8-16(17)18-11-25-12-20(28-18)27-9-14-2-1-7-29-13-14/h8,10-12,14-15H,1-7,9,13,23-24H2,(H,27,28).
What are the key properties of 1-[5-chloro-4-[6-(oxan-3-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]cyclohexane-1,4-diamine?
1-[5-chloro-4-[6-(oxan-3-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]cyclohexane-1,4-diamine has a molecular weight of 416.96 g/mol, XLogP of 3.09, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-4-[6-(oxan-3-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]cyclohexane-1,4-diamine is sourced from PubChem (CID 66954884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).