4-[[3-[5-chloro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]-4-pyridinyl]anilino]methyl]oxan-4-ol

C26H37ClN4O3 — CID 67689944

IUPAC4-[[3-[5-chloro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]-4-pyridinyl]anilino]methyl]oxan-4-ol
SMILESCOCCNC1CCC(Nc2cc(-c3cccc(NCC4(O)CCOCC4)c3)c(Cl)cn2)CC1
InChIInChI=1S/C26H37ClN4O3/c1-33-14-11-28-20-5-7-21(8-6-20)31-25-16-23(24(27)17-29-25)19-3-2-4-22(15-19)30-18-26(32)9-12-34-13-10-26/h2-4,15-17,20-21,28,30,32H,5-14,18H2,1H3,(H,29,31)
InChIKeyVKPAEBGCLIETRH-UHFFFAOYSA-N
MW489.06 g/mol
LogP4.31
Rot. Bonds10

About 4-[[3-[5-chloro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]-4-pyridinyl]anilino]methyl]oxan-4-ol

4-[[3-[5-chloro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]-4-pyridinyl]anilino]methyl]oxan-4-ol (PubChem CID 67689944) has the molecular formula C26H37ClN4O3 and a molecular weight of 489.06 g/mol. Its IUPAC name is 4-[[3-[5-chloro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]-4-pyridinyl]anilino]methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[[3-[5-chloro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]-4-pyridinyl]anilino]methyl]oxan-4-ol
PubChem CID67689944
Molecular FormulaC26H37ClN4O3
Molecular Weight489.06 g/mol
Exact Mass488.26
IUPAC Name4-[[3-[5-chloro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]-4-pyridinyl]anilino]methyl]oxan-4-ol
SMILESCOCCNC1CCC(Nc2cc(-c3cccc(NCC4(O)CCOCC4)c3)c(Cl)cn2)CC1
InChIInChI=1S/C26H37ClN4O3/c1-33-14-11-28-20-5-7-21(8-6-20)31-25-16-23(24(27)17-29-25)19-3-2-4-22(15-19)30-18-26(32)9-12-34-13-10-26/h2-4,15-17,20-21,28,30,32H,5-14,18H2,1H3,(H,29,31)
InChIKeyVKPAEBGCLIETRH-UHFFFAOYSA-N
XLogP4.31
TPSA87.67 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.06
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[5-chloro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]-4-pyridinyl]anilino]methyl]oxan-4-ol?
The IUPAC name of 4-[[3-[5-chloro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]-4-pyridinyl]anilino]methyl]oxan-4-ol (CID 67689944) is 4-[[3-[5-chloro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]-4-pyridinyl]anilino]methyl]oxan-4-ol.
What is the SMILES notation for 4-[[3-[5-chloro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]-4-pyridinyl]anilino]methyl]oxan-4-ol?
The canonical SMILES for 4-[[3-[5-chloro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]-4-pyridinyl]anilino]methyl]oxan-4-ol is COCCNC1CCC(Nc2cc(-c3cccc(NCC4(O)CCOCC4)c3)c(Cl)cn2)CC1.
What is the InChIKey of 4-[[3-[5-chloro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]-4-pyridinyl]anilino]methyl]oxan-4-ol?
The InChIKey is VKPAEBGCLIETRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37ClN4O3/c1-33-14-11-28-20-5-7-21(8-6-20)31-25-16-23(24(27)17-29-25)19-3-2-4-22(15-19)30-18-26(32)9-12-34-13-10-26/h2-4,15-17,20-21,28,30,32H,5-14,18H2,1H3,(H,29,31).
What are the key properties of 4-[[3-[5-chloro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]-4-pyridinyl]anilino]methyl]oxan-4-ol?
4-[[3-[5-chloro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]-4-pyridinyl]anilino]methyl]oxan-4-ol has a molecular weight of 489.06 g/mol, XLogP of 4.31, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[5-chloro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]-4-pyridinyl]anilino]methyl]oxan-4-ol is sourced from PubChem (CID 67689944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).