4-[[[6-[5-chloro-2-[[4-(dimethylamino)cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile

C25H33ClN6O — CID 66937076

IUPAC4-[[[6-[5-chloro-2-[[4-(dimethylamino)cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile
SMILESCN(C)C1CCC(Nc2cc(-c3cccc(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C25H33ClN6O/c1-32(2)19-8-6-18(7-9-19)30-24-14-20(21(26)15-28-24)22-4-3-5-23(31-22)29-17-25(16-27)10-12-33-13-11-25/h3-5,14-15,18-19H,6-13,17H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyIKTJCKZXQBIYHS-UHFFFAOYSA-N
MW469.03 g/mol
LogP4.81
Rot. Bonds7

About 4-[[[6-[5-chloro-2-[[4-(dimethylamino)cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile

4-[[[6-[5-chloro-2-[[4-(dimethylamino)cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile (PubChem CID 66937076) has the molecular formula C25H33ClN6O and a molecular weight of 469.03 g/mol. Its IUPAC name is 4-[[[6-[5-chloro-2-[[4-(dimethylamino)cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[[[6-[5-chloro-2-[[4-(dimethylamino)cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile
PubChem CID66937076
Molecular FormulaC25H33ClN6O
Molecular Weight469.03 g/mol
Exact Mass468.24
IUPAC Name4-[[[6-[5-chloro-2-[[4-(dimethylamino)cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile
SMILESCN(C)C1CCC(Nc2cc(-c3cccc(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C25H33ClN6O/c1-32(2)19-8-6-18(7-9-19)30-24-14-20(21(26)15-28-24)22-4-3-5-23(31-22)29-17-25(16-27)10-12-33-13-11-25/h3-5,14-15,18-19H,6-13,17H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyIKTJCKZXQBIYHS-UHFFFAOYSA-N
XLogP4.81
TPSA86.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.03
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[[6-[5-chloro-2-[[4-(dimethylamino)cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?
The IUPAC name of 4-[[[6-[5-chloro-2-[[4-(dimethylamino)cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile (CID 66937076) is 4-[[[6-[5-chloro-2-[[4-(dimethylamino)cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[[[6-[5-chloro-2-[[4-(dimethylamino)cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?
The canonical SMILES for 4-[[[6-[5-chloro-2-[[4-(dimethylamino)cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile is CN(C)C1CCC(Nc2cc(-c3cccc(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1.
What is the InChIKey of 4-[[[6-[5-chloro-2-[[4-(dimethylamino)cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?
The InChIKey is IKTJCKZXQBIYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN6O/c1-32(2)19-8-6-18(7-9-19)30-24-14-20(21(26)15-28-24)22-4-3-5-23(31-22)29-17-25(16-27)10-12-33-13-11-25/h3-5,14-15,18-19H,6-13,17H2,1-2H3,(H,28,30)(H,29,31).
What are the key properties of 4-[[[6-[5-chloro-2-[[4-(dimethylamino)cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?
4-[[[6-[5-chloro-2-[[4-(dimethylamino)cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile has a molecular weight of 469.03 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[6-[5-chloro-2-[[4-(dimethylamino)cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile is sourced from PubChem (CID 66937076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).