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

C30H42ClN5O3 — CID 160970988

IUPAC4-[[[6-[2-[[4-[bis(2-methoxyethyl)amino]cyclohexyl]methyl]-5-chloro-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile
SMILESCOCCN(CCOC)C1CCC(Cc2cc(-c3cccc(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C30H42ClN5O3/c1-37-16-12-36(13-17-38-2)25-8-6-23(7-9-25)18-24-19-26(27(31)20-33-24)28-4-3-5-29(35-28)34-22-30(21-32)10-14-39-15-11-30/h3-5,19-20,23,25H,6-18,22H2,1-2H3,(H,34,35)
InChIKeySYGBZTWPRWNYEF-UHFFFAOYSA-N
MW556.15 g/mol
LogP5.23
Rot. Bonds13

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

4-[[[6-[2-[[4-[bis(2-methoxyethyl)amino]cyclohexyl]methyl]-5-chloro-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile (PubChem CID 160970988) has the molecular formula C30H42ClN5O3 and a molecular weight of 556.15 g/mol. Its IUPAC name is 4-[[[6-[2-[[4-[bis(2-methoxyethyl)amino]cyclohexyl]methyl]-5-chloro-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[[[6-[2-[[4-[bis(2-methoxyethyl)amino]cyclohexyl]methyl]-5-chloro-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile
PubChem CID160970988
Molecular FormulaC30H42ClN5O3
Molecular Weight556.15 g/mol
Exact Mass555.30
IUPAC Name4-[[[6-[2-[[4-[bis(2-methoxyethyl)amino]cyclohexyl]methyl]-5-chloro-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile
SMILESCOCCN(CCOC)C1CCC(Cc2cc(-c3cccc(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C30H42ClN5O3/c1-37-16-12-36(13-17-38-2)25-8-6-23(7-9-25)18-24-19-26(27(31)20-33-24)28-4-3-5-29(35-28)34-22-30(21-32)10-14-39-15-11-30/h3-5,19-20,23,25H,6-18,22H2,1-2H3,(H,34,35)
InChIKeySYGBZTWPRWNYEF-UHFFFAOYSA-N
XLogP5.23
TPSA92.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.15
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[[[6-[2-[[4-[bis(2-methoxyethyl)amino]cyclohexyl]methyl]-5-chloro-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

4-[[[6-[5-chloro-2-[(4-morpholin-4-ylcyclohexyl)methyl]-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile
CID 158300979
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
2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclohexyl]amino]acetamide
CID 158949426
6-[5-chloro-2-[[4-[2-methoxyethyl(methyl)amino]cyclohexyl]methyl]-4-pyridinyl]-N-(oxan-4-ylmethyl)pyridin-2-amine
CID 58127168
4-[[[6-[2-[(4-aminocyclohexyl)methyl]-5-chloro-4-pyridinyl]-2-pyridinyl]amino]methyl]oxan-4-ol
CID 161020079
4-[[[6-[5-chloro-2-[[4-(2-methoxyethylamino)cyclohexyl]methyl]-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile
CID 58127437
4-[[[6-[2-[[3-[bis(oxolan-2-ylmethyl)amino]cyclopentyl]amino]-5-chloro-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile
CID 77460733
4-[[[6-[2-[(4-aminocyclohexyl)methyl]-5-chloro-4-pyridinyl]-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile;methane
CID 161080184
1-[[[6-[5-fluoro-2-[[4-[[(2S)-1-methoxypropan-2-yl]amino]cyclohexyl]methyl]-4-pyridinyl]-2-pyridinyl]amino]methyl]cyclopropane-1-carbonitrile
CID 158652653
N-[2-[2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]methylamino]ethoxy]ethyl]cyclopropanesulfonamide
CID 168882789
4-[[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]methyl]cyclohexan-1-ol
CID 58127078
2-[(2R)-2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]-2-methylpropanoic acid
CID 157049104

Frequently Asked Questions

What is the IUPAC name of 4-[[[6-[2-[[4-[bis(2-methoxyethyl)amino]cyclohexyl]methyl]-5-chloro-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?
The IUPAC name of 4-[[[6-[2-[[4-[bis(2-methoxyethyl)amino]cyclohexyl]methyl]-5-chloro-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile (CID 160970988) is 4-[[[6-[2-[[4-[bis(2-methoxyethyl)amino]cyclohexyl]methyl]-5-chloro-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[[[6-[2-[[4-[bis(2-methoxyethyl)amino]cyclohexyl]methyl]-5-chloro-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?
The canonical SMILES for 4-[[[6-[2-[[4-[bis(2-methoxyethyl)amino]cyclohexyl]methyl]-5-chloro-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile is COCCN(CCOC)C1CCC(Cc2cc(-c3cccc(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1.
What is the InChIKey of 4-[[[6-[2-[[4-[bis(2-methoxyethyl)amino]cyclohexyl]methyl]-5-chloro-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?
The InChIKey is SYGBZTWPRWNYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42ClN5O3/c1-37-16-12-36(13-17-38-2)25-8-6-23(7-9-25)18-24-19-26(27(31)20-33-24)28-4-3-5-29(35-28)34-22-30(21-32)10-14-39-15-11-30/h3-5,19-20,23,25H,6-18,22H2,1-2H3,(H,34,35).
What are the key properties of 4-[[[6-[2-[[4-[bis(2-methoxyethyl)amino]cyclohexyl]methyl]-5-chloro-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?
4-[[[6-[2-[[4-[bis(2-methoxyethyl)amino]cyclohexyl]methyl]-5-chloro-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile has a molecular weight of 556.15 g/mol, XLogP of 5.23, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[6-[2-[[4-[bis(2-methoxyethyl)amino]cyclohexyl]methyl]-5-chloro-4-pyridinyl]-2-pyridinyl]amino]methyl]oxane-4-carbonitrile is sourced from PubChem (CID 160970988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).