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

C22H31ClN6O — CID 58127086

IUPAC4-N-[5-chloro-4-[3-methyl-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]cyclohexane-1,4-diamine
SMILESCc1ncc(NCC2CCOCC2)nc1-c1cc(NC2CCC(N)CC2)ncc1Cl
InChIInChI=1S/C22H31ClN6O/c1-14-22(29-21(13-25-14)26-11-15-6-8-30-9-7-15)18-10-20(27-12-19(18)23)28-17-4-2-16(24)3-5-17/h10,12-13,15-17H,2-9,11,24H2,1H3,(H,26,29)(H,27,28)
InChIKeyHUYVAQQNPXUJGE-UHFFFAOYSA-N
MW430.98 g/mol
LogP4.02
Rot. Bonds6

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

4-N-[5-chloro-4-[3-methyl-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]cyclohexane-1,4-diamine (PubChem CID 58127086) has the molecular formula C22H31ClN6O and a molecular weight of 430.98 g/mol. Its IUPAC name is 4-N-[5-chloro-4-[3-methyl-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[5-chloro-4-[3-methyl-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]cyclohexane-1,4-diamine
PubChem CID58127086
Molecular FormulaC22H31ClN6O
Molecular Weight430.98 g/mol
Exact Mass430.22
IUPAC Name4-N-[5-chloro-4-[3-methyl-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]cyclohexane-1,4-diamine
SMILESCc1ncc(NCC2CCOCC2)nc1-c1cc(NC2CCC(N)CC2)ncc1Cl
InChIInChI=1S/C22H31ClN6O/c1-14-22(29-21(13-25-14)26-11-15-6-8-30-9-7-15)18-10-20(27-12-19(18)23)28-17-4-2-16(24)3-5-17/h10,12-13,15-17H,2-9,11,24H2,1H3,(H,26,29)(H,27,28)
InChIKeyHUYVAQQNPXUJGE-UHFFFAOYSA-N
XLogP4.02
TPSA97.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.98
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-[5-chloro-4-[3-methyl-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[5-chloro-4-[3-methyl-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]cyclohexane-1,4-diamine (CID 58127086) is 4-N-[5-chloro-4-[3-methyl-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[5-chloro-4-[3-methyl-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[5-chloro-4-[3-methyl-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]cyclohexane-1,4-diamine is Cc1ncc(NCC2CCOCC2)nc1-c1cc(NC2CCC(N)CC2)ncc1Cl.
What is the InChIKey of 4-N-[5-chloro-4-[3-methyl-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]cyclohexane-1,4-diamine?
The InChIKey is HUYVAQQNPXUJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN6O/c1-14-22(29-21(13-25-14)26-11-15-6-8-30-9-7-15)18-10-20(27-12-19(18)23)28-17-4-2-16(24)3-5-17/h10,12-13,15-17H,2-9,11,24H2,1H3,(H,26,29)(H,27,28).
What are the key properties of 4-N-[5-chloro-4-[3-methyl-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]cyclohexane-1,4-diamine?
4-N-[5-chloro-4-[3-methyl-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]cyclohexane-1,4-diamine has a molecular weight of 430.98 g/mol, XLogP of 4.02, 6 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-[3-methyl-6-(oxan-4-ylmethylamino)pyrazin-2-yl]-2-pyridinyl]cyclohexane-1,4-diamine is sourced from PubChem (CID 58127086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).