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

C25H33ClN6O — CID 66936956

IUPAC4-[[[6-[5-chloro-2-[[4-(ethylamino)cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile
SMILESCCNC1CCC(Nc2cc(-c3cccc(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C25H33ClN6O/c1-2-28-18-6-8-19(9-7-18)31-24-14-20(21(26)15-29-24)22-4-3-5-23(32-22)30-17-25(16-27)10-12-33-13-11-25/h3-5,14-15,18-19,28H,2,6-13,17H2,1H3,(H,29,31)(H,30,32)
InChIKeyAKLQTILQYJZJRC-UHFFFAOYSA-N
MW469.03 g/mol
LogP4.86
Rot. Bonds8

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

4-[[[6-[5-chloro-2-[[4-(ethylamino)cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile (PubChem CID 66936956) has the molecular formula C25H33ClN6O and a molecular weight of 469.03 g/mol. Its IUPAC name is 4-[[[6-[5-chloro-2-[[4-(ethylamino)cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[[[6-[5-chloro-2-[[4-(ethylamino)cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile
PubChem CID66936956
Molecular FormulaC25H33ClN6O
Molecular Weight469.03 g/mol
Exact Mass468.24
IUPAC Name4-[[[6-[5-chloro-2-[[4-(ethylamino)cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile
SMILESCCNC1CCC(Nc2cc(-c3cccc(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C25H33ClN6O/c1-2-28-18-6-8-19(9-7-18)31-24-14-20(21(26)15-29-24)22-4-3-5-23(32-22)30-17-25(16-27)10-12-33-13-11-25/h3-5,14-15,18-19,28H,2,6-13,17H2,1H3,(H,29,31)(H,30,32)
InChIKeyAKLQTILQYJZJRC-UHFFFAOYSA-N
XLogP4.86
TPSA94.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.03
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[[6-[5-chloro-2-[[4-(ethylamino)cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?
The IUPAC name of 4-[[[6-[5-chloro-2-[[4-(ethylamino)cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile (CID 66936956) is 4-[[[6-[5-chloro-2-[[4-(ethylamino)cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[[[6-[5-chloro-2-[[4-(ethylamino)cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?
The canonical SMILES for 4-[[[6-[5-chloro-2-[[4-(ethylamino)cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile is CCNC1CCC(Nc2cc(-c3cccc(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1.
What is the InChIKey of 4-[[[6-[5-chloro-2-[[4-(ethylamino)cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?
The InChIKey is AKLQTILQYJZJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN6O/c1-2-28-18-6-8-19(9-7-18)31-24-14-20(21(26)15-29-24)22-4-3-5-23(32-22)30-17-25(16-27)10-12-33-13-11-25/h3-5,14-15,18-19,28H,2,6-13,17H2,1H3,(H,29,31)(H,30,32).
What are the key properties of 4-[[[6-[5-chloro-2-[[4-(ethylamino)cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?
4-[[[6-[5-chloro-2-[[4-(ethylamino)cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile has a molecular weight of 469.03 g/mol, XLogP of 4.86, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[6-[5-chloro-2-[[4-(ethylamino)cyclohexyl]amino]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile is sourced from PubChem (CID 66936956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).