1-(4,6-dimethylpyrimidin-2-yl)-1,4-diazepane;[4-(4,6-dimethylpyrimidin-2-yl)-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone;methane;2-(triazol-2-yl)pyridine-3-carboxylic acid;hydrochloride

C41H56ClN15O3 — CID 159505640

IUPAC1-(4,6-dimethylpyrimidin-2-yl)-1,4-diazepane;[4-(4,6-dimethylpyrimidin-2-yl)-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone;methane;2-(triazol-2-yl)pyridine-3-carboxylic acid;hydrochloride
SMILESC.C.Cc1cc(C)nc(N2CCCN(C(=O)c3ccccc3-n3nccn3)CC2)n1.Cc1cc(C)nc(N2CCCNCC2)n1.Cl.O=C(O)c1cccnc1-n1nccn1
InChIInChI=1S/C20H23N7O.C11H18N4.C8H6N4O2.2CH4.ClH/c1-15-14-16(2)24-20(23-15)26-11-5-10-25(12-13-26)19(28)17-6-3-4-7-18(17)27-21-8-9-22-27;1-9-8-10(2)14-11(13-9)15-6-3-4-12-5-7-15;13-8(14)6-2-1-3-9-7(6)12-10-4-5-11-12;;;/h3-4,6-9,14H,5,10-13H2,1-2H3;8,12H,3-7H2,1-2H3;1-5H,(H,13,14);2*1H4;1H
InChIKeyLMQMCULBDIRMMA-UHFFFAOYSA-N
MW842.45 g/mol
LogP4.97
Rot. Bonds6

About 1-(4,6-dimethylpyrimidin-2-yl)-1,4-diazepane;[4-(4,6-dimethylpyrimidin-2-yl)-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone;methane;2-(triazol-2-yl)pyridine-3-carboxylic acid;hydrochloride

1-(4,6-dimethylpyrimidin-2-yl)-1,4-diazepane;[4-(4,6-dimethylpyrimidin-2-yl)-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone;methane;2-(triazol-2-yl)pyridine-3-carboxylic acid;hydrochloride (PubChem CID 159505640) has the molecular formula C41H56ClN15O3 and a molecular weight of 842.45 g/mol. Its IUPAC name is 1-(4,6-dimethylpyrimidin-2-yl)-1,4-diazepane;[4-(4,6-dimethylpyrimidin-2-yl)-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone;methane;2-(triazol-2-yl)pyridine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-(4,6-dimethylpyrimidin-2-yl)-1,4-diazepane;[4-(4,6-dimethylpyrimidin-2-yl)-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone;methane;2-(triazol-2-yl)pyridine-3-carboxylic acid;hydrochloride
PubChem CID159505640
Molecular FormulaC41H56ClN15O3
Molecular Weight842.45 g/mol
Exact Mass841.44
IUPAC Name1-(4,6-dimethylpyrimidin-2-yl)-1,4-diazepane;[4-(4,6-dimethylpyrimidin-2-yl)-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone;methane;2-(triazol-2-yl)pyridine-3-carboxylic acid;hydrochloride
SMILESC.C.Cc1cc(C)nc(N2CCCN(C(=O)c3ccccc3-n3nccn3)CC2)n1.Cc1cc(C)nc(N2CCCNCC2)n1.Cl.O=C(O)c1cccnc1-n1nccn1
InChIInChI=1S/C20H23N7O.C11H18N4.C8H6N4O2.2CH4.ClH/c1-15-14-16(2)24-20(23-15)26-11-5-10-25(12-13-26)19(28)17-6-3-4-7-18(17)27-21-8-9-22-27;1-9-8-10(2)14-11(13-9)15-6-3-4-12-5-7-15;13-8(14)6-2-1-3-9-7(6)12-10-4-5-11-12;;;/h3-4,6-9,14H,5,10-13H2,1-2H3;8,12H,3-7H2,1-2H3;1-5H,(H,13,14);2*1H4;1H
InChIKeyLMQMCULBDIRMMA-UHFFFAOYSA-N
XLogP4.97
TPSA201.99 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.45
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze 1-(4,6-dimethylpyrimidin-2-yl)-1,4-diazepane;[4-(4,6-dimethylpyrimidin-2-yl)-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone;methane;2-(triazol-2-yl)pyridine-3-carboxylic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)-1,4-diazepane;[4-(4,6-dimethylpyrimidin-2-yl)-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone;methane;2-(triazol-2-yl)pyridine-3-carboxylic acid;hydrochloride?
The IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)-1,4-diazepane;[4-(4,6-dimethylpyrimidin-2-yl)-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone;methane;2-(triazol-2-yl)pyridine-3-carboxylic acid;hydrochloride (CID 159505640) is 1-(4,6-dimethylpyrimidin-2-yl)-1,4-diazepane;[4-(4,6-dimethylpyrimidin-2-yl)-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone;methane;2-(triazol-2-yl)pyridine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-(4,6-dimethylpyrimidin-2-yl)-1,4-diazepane;[4-(4,6-dimethylpyrimidin-2-yl)-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone;methane;2-(triazol-2-yl)pyridine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 1-(4,6-dimethylpyrimidin-2-yl)-1,4-diazepane;[4-(4,6-dimethylpyrimidin-2-yl)-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone;methane;2-(triazol-2-yl)pyridine-3-carboxylic acid;hydrochloride is C.C.Cc1cc(C)nc(N2CCCN(C(=O)c3ccccc3-n3nccn3)CC2)n1.Cc1cc(C)nc(N2CCCNCC2)n1.Cl.O=C(O)c1cccnc1-n1nccn1.
What is the InChIKey of 1-(4,6-dimethylpyrimidin-2-yl)-1,4-diazepane;[4-(4,6-dimethylpyrimidin-2-yl)-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone;methane;2-(triazol-2-yl)pyridine-3-carboxylic acid;hydrochloride?
The InChIKey is LMQMCULBDIRMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O.C11H18N4.C8H6N4O2.2CH4.ClH/c1-15-14-16(2)24-20(23-15)26-11-5-10-25(12-13-26)19(28)17-6-3-4-7-18(17)27-21-8-9-22-27;1-9-8-10(2)14-11(13-9)15-6-3-4-12-5-7-15;13-8(14)6-2-1-3-9-7(6)12-10-4-5-11-12;;;/h3-4,6-9,14H,5,10-13H2,1-2H3;8,12H,3-7H2,1-2H3;1-5H,(H,13,14);2*1H4;1H.
What are the key properties of 1-(4,6-dimethylpyrimidin-2-yl)-1,4-diazepane;[4-(4,6-dimethylpyrimidin-2-yl)-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone;methane;2-(triazol-2-yl)pyridine-3-carboxylic acid;hydrochloride?
1-(4,6-dimethylpyrimidin-2-yl)-1,4-diazepane;[4-(4,6-dimethylpyrimidin-2-yl)-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone;methane;2-(triazol-2-yl)pyridine-3-carboxylic acid;hydrochloride has a molecular weight of 842.45 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethylpyrimidin-2-yl)-1,4-diazepane;[4-(4,6-dimethylpyrimidin-2-yl)-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone;methane;2-(triazol-2-yl)pyridine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 159505640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).