1-N-[5-chloro-4-[6-[(6,6-dimethyl-1,4-dioxan-2-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine

C27H40ClN5O3 — CID 66937240

IUPAC1-N-[5-chloro-4-[6-[(6,6-dimethyl-1,4-dioxan-2-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine
SMILESCOC[C@@H](C)NC1CCC(Nc2cc(-c3cccc(NCC4COCC(C)(C)O4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C27H40ClN5O3/c1-18(15-34-4)31-19-8-10-20(11-9-19)32-26-12-22(23(28)14-30-26)24-6-5-7-25(33-24)29-13-21-16-35-17-27(2,3)36-21/h5-7,12,14,18-21,31H,8-11,13,15-17H2,1-4H3,(H,29,33)(H,30,32)/t18-,19?,20?,21?/m1/s1
InChIKeyVYOWNUQJYQBUFB-YXOXRFPUSA-N
MW518.10 g/mol
LogP4.75
Rot. Bonds10

About 1-N-[5-chloro-4-[6-[(6,6-dimethyl-1,4-dioxan-2-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine

1-N-[5-chloro-4-[6-[(6,6-dimethyl-1,4-dioxan-2-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine (PubChem CID 66937240) has the molecular formula C27H40ClN5O3 and a molecular weight of 518.10 g/mol. Its IUPAC name is 1-N-[5-chloro-4-[6-[(6,6-dimethyl-1,4-dioxan-2-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name1-N-[5-chloro-4-[6-[(6,6-dimethyl-1,4-dioxan-2-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine
PubChem CID66937240
Molecular FormulaC27H40ClN5O3
Molecular Weight518.10 g/mol
Exact Mass517.28
IUPAC Name1-N-[5-chloro-4-[6-[(6,6-dimethyl-1,4-dioxan-2-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine
SMILESCOC[C@@H](C)NC1CCC(Nc2cc(-c3cccc(NCC4COCC(C)(C)O4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C27H40ClN5O3/c1-18(15-34-4)31-19-8-10-20(11-9-19)32-26-12-22(23(28)14-30-26)24-6-5-7-25(33-24)29-13-21-16-35-17-27(2,3)36-21/h5-7,12,14,18-21,31H,8-11,13,15-17H2,1-4H3,(H,29,33)(H,30,32)/t18-,19?,20?,21?/m1/s1
InChIKeyVYOWNUQJYQBUFB-YXOXRFPUSA-N
XLogP4.75
TPSA89.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.10
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-N-[5-chloro-4-[6-[(6,6-dimethyl-1,4-dioxan-2-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine with MolForge

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Launch Full Analysis

Related Compounds

4-(((5'-chloro-2'-(((1R,4r)-4-(((R)-1-methoxypropan-2-yl)amino)cyclohexyl)amino)-[2,4'-bipyridin]-6-yl)amino)methyl)tetrahydro-2H-pyran-4-carbonitrile
CID 66937006
Pyrazine-Pyridine Biheteroaryl 52
CID 5330380
Cdk9-IN-2
CID 49855228
Cdk9-IN-6
CID 68276369
US12325701, Example 151.
CID 168679098
4-N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
CID 50905090
4-N-[5-chloro-4-[6-[[(3R)-oxan-3-yl]methylamino]pyrazin-2-yl]-2-pyridinyl]cyclohexane-1,4-diamine
CID 50905091
4-N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-[[(2S)-oxolan-2-yl]methyl]cyclohexane-1,4-diamine
CID 50905093
1-N-[5-chloro-4-[3-chloro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-4-N-(2-methoxyethyl)-4-N-methylcyclohexane-1,4-diamine
CID 50905094
4-N-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-[[(2R)-oxolan-2-yl]methyl]cyclohexane-1,4-diamine
CID 50905321
4-N-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-1-N-[[(2S)-oxolan-2-yl]methyl]cyclohexane-1,4-diamine
CID 50906173
4-N-[5-chloro-4-[3-fluoro-6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
CID 50906174

Frequently Asked Questions

What is the IUPAC name of 1-N-[5-chloro-4-[6-[(6,6-dimethyl-1,4-dioxan-2-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine?
The IUPAC name of 1-N-[5-chloro-4-[6-[(6,6-dimethyl-1,4-dioxan-2-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine (CID 66937240) is 1-N-[5-chloro-4-[6-[(6,6-dimethyl-1,4-dioxan-2-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine.
What is the SMILES notation for 1-N-[5-chloro-4-[6-[(6,6-dimethyl-1,4-dioxan-2-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine?
The canonical SMILES for 1-N-[5-chloro-4-[6-[(6,6-dimethyl-1,4-dioxan-2-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine is COC[C@@H](C)NC1CCC(Nc2cc(-c3cccc(NCC4COCC(C)(C)O4)n3)c(Cl)cn2)CC1.
What is the InChIKey of 1-N-[5-chloro-4-[6-[(6,6-dimethyl-1,4-dioxan-2-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine?
The InChIKey is VYOWNUQJYQBUFB-YXOXRFPUSA-N. The full InChI is InChI=1S/C27H40ClN5O3/c1-18(15-34-4)31-19-8-10-20(11-9-19)32-26-12-22(23(28)14-30-26)24-6-5-7-25(33-24)29-13-21-16-35-17-27(2,3)36-21/h5-7,12,14,18-21,31H,8-11,13,15-17H2,1-4H3,(H,29,33)(H,30,32)/t18-,19?,20?,21?/m1/s1.
What are the key properties of 1-N-[5-chloro-4-[6-[(6,6-dimethyl-1,4-dioxan-2-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine?
1-N-[5-chloro-4-[6-[(6,6-dimethyl-1,4-dioxan-2-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine has a molecular weight of 518.10 g/mol, XLogP of 4.75, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[5-chloro-4-[6-[(6,6-dimethyl-1,4-dioxan-2-yl)methylamino]-2-pyridinyl]-2-pyridinyl]-4-N-[(2R)-1-methoxypropan-2-yl]cyclohexane-1,4-diamine is sourced from PubChem (CID 66937240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).