1-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-4-N-(2-methylsulfonylethyl)cyclohexane-1,4-diamine

C26H37ClN4O3S — CID 123961806

IUPAC1-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-4-N-(2-methylsulfonylethyl)cyclohexane-1,4-diamine
SMILESCS(=O)(=O)CCNC1CCC(N)(c2cc(-c3cccc(NCC4CCOCC4)c3)c(Cl)cn2)CC1
InChIInChI=1S/C26H37ClN4O3S/c1-35(32,33)14-11-29-21-5-9-26(28,10-6-21)25-16-23(24(27)18-31-25)20-3-2-4-22(15-20)30-17-19-7-12-34-13-8-19/h2-4,15-16,18-19,21,29-30H,5-14,17,28H2,1H3
InChIKeyLRPZERZNTGOWLN-UHFFFAOYSA-N
MW521.13 g/mol
LogP3.97
Rot. Bonds9

About 1-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-4-N-(2-methylsulfonylethyl)cyclohexane-1,4-diamine

1-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-4-N-(2-methylsulfonylethyl)cyclohexane-1,4-diamine (PubChem CID 123961806) has the molecular formula C26H37ClN4O3S and a molecular weight of 521.13 g/mol. Its IUPAC name is 1-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-4-N-(2-methylsulfonylethyl)cyclohexane-1,4-diamine.

Molecular Properties

Compound Name1-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-4-N-(2-methylsulfonylethyl)cyclohexane-1,4-diamine
PubChem CID123961806
Molecular FormulaC26H37ClN4O3S
Molecular Weight521.13 g/mol
Exact Mass520.23
IUPAC Name1-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-4-N-(2-methylsulfonylethyl)cyclohexane-1,4-diamine
SMILESCS(=O)(=O)CCNC1CCC(N)(c2cc(-c3cccc(NCC4CCOCC4)c3)c(Cl)cn2)CC1
InChIInChI=1S/C26H37ClN4O3S/c1-35(32,33)14-11-29-21-5-9-26(28,10-6-21)25-16-23(24(27)18-31-25)20-3-2-4-22(15-20)30-17-19-7-12-34-13-8-19/h2-4,15-16,18-19,21,29-30H,5-14,17,28H2,1H3
InChIKeyLRPZERZNTGOWLN-UHFFFAOYSA-N
XLogP3.97
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.13
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]amino]cyclohexyl]methanol
CID 67691867
5-chloro-6-[5-chloro-2-[[4-(2-methylsulfonylethylamino)cyclohexyl]methyl]-4-pyridinyl]-N-(oxan-4-ylmethyl)pyridin-2-amine
CID 58127178
N-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 77401595
2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(2S)-oxolan-2-yl]ethanone
CID 158548924
N-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-2-(1-propan-2-ylsulfonylpiperidin-3-yl)acetamide
CID 123737371
4-N-[5-fluoro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
CID 123207168
4-N-[5-chloro-4-[3-[(4-fluorooxan-4-yl)methylamino]phenyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
CID 67692061
4-[[3-[5-chloro-2-[[4-(2-methoxyethylamino)cyclohexyl]amino]-4-pyridinyl]anilino]methyl]oxan-4-ol
CID 67689944
1-[5-chloro-4-[2-(oxan-4-ylmethylamino)-1,3-thiazol-4-yl]-2-pyridinyl]cyclohexane-1,4-diamine
CID 142457394
2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R,5R)-5-(fluoromethyl)pyrrolidin-3-yl]ethanone
CID 160595387
2-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-1-[(3R,5S)-5-(trifluoromethyl)piperidin-3-yl]ethanone
CID 159888925
2-[[4-[[5-chloro-4-[2-chloro-5-(oxan-4-ylmethylamino)-3-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]ethanol
CID 123854526

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-4-N-(2-methylsulfonylethyl)cyclohexane-1,4-diamine?
The IUPAC name of 1-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-4-N-(2-methylsulfonylethyl)cyclohexane-1,4-diamine (CID 123961806) is 1-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-4-N-(2-methylsulfonylethyl)cyclohexane-1,4-diamine.
What is the SMILES notation for 1-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-4-N-(2-methylsulfonylethyl)cyclohexane-1,4-diamine?
The canonical SMILES for 1-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-4-N-(2-methylsulfonylethyl)cyclohexane-1,4-diamine is CS(=O)(=O)CCNC1CCC(N)(c2cc(-c3cccc(NCC4CCOCC4)c3)c(Cl)cn2)CC1.
What is the InChIKey of 1-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-4-N-(2-methylsulfonylethyl)cyclohexane-1,4-diamine?
The InChIKey is LRPZERZNTGOWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37ClN4O3S/c1-35(32,33)14-11-29-21-5-9-26(28,10-6-21)25-16-23(24(27)18-31-25)20-3-2-4-22(15-20)30-17-19-7-12-34-13-8-19/h2-4,15-16,18-19,21,29-30H,5-14,17,28H2,1H3.
What are the key properties of 1-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-4-N-(2-methylsulfonylethyl)cyclohexane-1,4-diamine?
1-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-4-N-(2-methylsulfonylethyl)cyclohexane-1,4-diamine has a molecular weight of 521.13 g/mol, XLogP of 3.97, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-4-[3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]-4-N-(2-methylsulfonylethyl)cyclohexane-1,4-diamine is sourced from PubChem (CID 123961806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).