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

C21H29ClN6O — CID 50905091

IUPAC4-N-[5-chloro-4-[6-[[(3R)-oxan-3-yl]methylamino]pyrazin-2-yl]-2-pyridinyl]cyclohexane-1,4-diamine
SMILESNC1CCC(Nc2cc(-c3cncc(NC[C@H]4CCCOC4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C21H29ClN6O/c22-18-10-26-20(27-16-5-3-15(23)4-6-16)8-17(18)19-11-24-12-21(28-19)25-9-14-2-1-7-29-13-14/h8,10-12,14-16H,1-7,9,13,23H2,(H,25,28)(H,26,27)/t14-,15?,16?/m1/s1
InChIKeyJENCZQGBRRRHGE-QQFBHYJXSA-N
MW416.96 g/mol
LogP3.71
Rot. Bonds6

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

4-N-[5-chloro-4-[6-[[(3R)-oxan-3-yl]methylamino]pyrazin-2-yl]-2-pyridinyl]cyclohexane-1,4-diamine (PubChem CID 50905091) has the molecular formula C21H29ClN6O and a molecular weight of 416.96 g/mol. Its IUPAC name is 4-N-[5-chloro-4-[6-[[(3R)-oxan-3-yl]methylamino]pyrazin-2-yl]-2-pyridinyl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[5-chloro-4-[6-[[(3R)-oxan-3-yl]methylamino]pyrazin-2-yl]-2-pyridinyl]cyclohexane-1,4-diamine
PubChem CID50905091
Molecular FormulaC21H29ClN6O
Molecular Weight416.96 g/mol
Exact Mass416.21
IUPAC Name4-N-[5-chloro-4-[6-[[(3R)-oxan-3-yl]methylamino]pyrazin-2-yl]-2-pyridinyl]cyclohexane-1,4-diamine
SMILESNC1CCC(Nc2cc(-c3cncc(NC[C@H]4CCCOC4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C21H29ClN6O/c22-18-10-26-20(27-16-5-3-15(23)4-6-16)8-17(18)19-11-24-12-21(28-19)25-9-14-2-1-7-29-13-14/h8,10-12,14-16H,1-7,9,13,23H2,(H,25,28)(H,26,27)/t14-,15?,16?/m1/s1
InChIKeyJENCZQGBRRRHGE-QQFBHYJXSA-N
XLogP3.71
TPSA97.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.96
LogP ≤ 53.71
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-[6-[[(3R)-oxan-3-yl]methylamino]pyrazin-2-yl]-2-pyridinyl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[5-chloro-4-[6-[[(3R)-oxan-3-yl]methylamino]pyrazin-2-yl]-2-pyridinyl]cyclohexane-1,4-diamine (CID 50905091) is 4-N-[5-chloro-4-[6-[[(3R)-oxan-3-yl]methylamino]pyrazin-2-yl]-2-pyridinyl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[5-chloro-4-[6-[[(3R)-oxan-3-yl]methylamino]pyrazin-2-yl]-2-pyridinyl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[5-chloro-4-[6-[[(3R)-oxan-3-yl]methylamino]pyrazin-2-yl]-2-pyridinyl]cyclohexane-1,4-diamine is NC1CCC(Nc2cc(-c3cncc(NC[C@H]4CCCOC4)n3)c(Cl)cn2)CC1.
What is the InChIKey of 4-N-[5-chloro-4-[6-[[(3R)-oxan-3-yl]methylamino]pyrazin-2-yl]-2-pyridinyl]cyclohexane-1,4-diamine?
The InChIKey is JENCZQGBRRRHGE-QQFBHYJXSA-N. The full InChI is InChI=1S/C21H29ClN6O/c22-18-10-26-20(27-16-5-3-15(23)4-6-16)8-17(18)19-11-24-12-21(28-19)25-9-14-2-1-7-29-13-14/h8,10-12,14-16H,1-7,9,13,23H2,(H,25,28)(H,26,27)/t14-,15?,16?/m1/s1.
What are the key properties of 4-N-[5-chloro-4-[6-[[(3R)-oxan-3-yl]methylamino]pyrazin-2-yl]-2-pyridinyl]cyclohexane-1,4-diamine?
4-N-[5-chloro-4-[6-[[(3R)-oxan-3-yl]methylamino]pyrazin-2-yl]-2-pyridinyl]cyclohexane-1,4-diamine has a molecular weight of 416.96 g/mol, XLogP of 3.71, 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-[6-[[(3R)-oxan-3-yl]methylamino]pyrazin-2-yl]-2-pyridinyl]cyclohexane-1,4-diamine is sourced from PubChem (CID 50905091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).