4-[[[6-[2-[[4-[bis[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]cyclohexyl]amino]-5-chloro-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile

C35H53ClN6O3 — CID 123805033

About 4-[[[6-[2-[[4-[bis[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]cyclohexyl]amino]-5-chloro-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile

4-[[[6-[2-[[4-[bis[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]cyclohexyl]amino]-5-chloro-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile (PubChem CID 123805033) has the molecular formula C35H53ClN6O3 and a molecular weight of 641.30 g/mol. Its IUPAC name is 4-[[[6-[2-[[4-[bis[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]cyclohexyl]amino]-5-chloro-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile.

Molecular Properties

• Compound Name: 4-[[[6-[2-[[4-[bis[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]cyclohexyl]amino]-5-chloro-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile
• PubChem CID: 123805033
• Molecular Formula: C35H53ClN6O3
• Molecular Weight: 641.30 g/mol
• Exact Mass: 640.39
• IUPAC Name: 4-[[[6-[2-[[4-[bis[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]cyclohexyl]amino]-5-chloro-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile
• SMILES: CC(C)(C)OCCN(CCOC(C)(C)C)C1CCC(Nc2cc(-c3cccc(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1
• InChI: InChI=1S/C35H53ClN6O3/c1-33(2,3)44-20-16-42(17-21-45-34(4,5)6)27-12-10-26(11-13-27)40-32-22-28(29(36)23-38-32)30-8-7-9-31(41-30)39-25-35(24-37)14-18-43-19-15-35/h7-9,22-23,26-27H,10-21,25H2,1-6H3,(H,38,40)(H,39,41)
• InChIKey: CGNQACADPNCPLH-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 104.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.30
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[[6-[2-[[4-[bis[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]cyclohexyl]amino]-5-chloro-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?

The IUPAC name of 4-[[[6-[2-[[4-[bis[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]cyclohexyl]amino]-5-chloro-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile (CID 123805033) is 4-[[[6-[2-[[4-[bis[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]cyclohexyl]amino]-5-chloro-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile.

What is the SMILES notation for 4-[[[6-[2-[[4-[bis[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]cyclohexyl]amino]-5-chloro-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?

The canonical SMILES for 4-[[[6-[2-[[4-[bis[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]cyclohexyl]amino]-5-chloro-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile is CC(C)(C)OCCN(CCOC(C)(C)C)C1CCC(Nc2cc(-c3cccc(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1.

What is the InChIKey of 4-[[[6-[2-[[4-[bis[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]cyclohexyl]amino]-5-chloro-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?

The InChIKey is CGNQACADPNCPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H53ClN6O3/c1-33(2,3)44-20-16-42(17-21-45-34(4,5)6)27-12-10-26(11-13-27)40-32-22-28(29(36)23-38-32)30-8-7-9-31(41-30)39-25-35(24-37)14-18-43-19-15-35/h7-9,22-23,26-27H,10-21,25H2,1-6H3,(H,38,40)(H,39,41).

What are the key properties of 4-[[[6-[2-[[4-[bis[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]cyclohexyl]amino]-5-chloro-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?

4-[[[6-[2-[[4-[bis[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]cyclohexyl]amino]-5-chloro-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile has a molecular weight of 641.30 g/mol, XLogP of 7.18, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[6-[2-[[4-[bis[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]cyclohexyl]amino]-5-chloro-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile is sourced from PubChem (CID 123805033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).