[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[6-hydroxy-4-methyl-6-[(2-methylimidazol-1-yl)methyl]-1,4-diazepan-1-yl]methanone

C24H31N7O2 — CID 110151304

IUPAC[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[6-hydroxy-4-methyl-6-[(2-methylimidazol-1-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCc1cc(C)nc(Nc2cccc(C(=O)N3CCN(C)CC(O)(Cn4ccnc4C)C3)c2)n1
InChIInChI=1S/C24H31N7O2/c1-17-12-18(2)27-23(26-17)28-21-7-5-6-20(13-21)22(32)31-11-10-29(4)14-24(33,16-31)15-30-9-8-25-19(30)3/h5-9,12-13,33H,10-11,14-16H2,1-4H3,(H,26,27,28)
InChIKeyZYTCZMDNTLDMOO-UHFFFAOYSA-N
MW449.56 g/mol
LogP2.16
Rot. Bonds5

About [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[6-hydroxy-4-methyl-6-[(2-methylimidazol-1-yl)methyl]-1,4-diazepan-1-yl]methanone

[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[6-hydroxy-4-methyl-6-[(2-methylimidazol-1-yl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 110151304) has the molecular formula C24H31N7O2 and a molecular weight of 449.56 g/mol. Its IUPAC name is [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[6-hydroxy-4-methyl-6-[(2-methylimidazol-1-yl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[6-hydroxy-4-methyl-6-[(2-methylimidazol-1-yl)methyl]-1,4-diazepan-1-yl]methanone
PubChem CID110151304
Molecular FormulaC24H31N7O2
Molecular Weight449.56 g/mol
Exact Mass449.25
IUPAC Name[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[6-hydroxy-4-methyl-6-[(2-methylimidazol-1-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCc1cc(C)nc(Nc2cccc(C(=O)N3CCN(C)CC(O)(Cn4ccnc4C)C3)c2)n1
InChIInChI=1S/C24H31N7O2/c1-17-12-18(2)27-23(26-17)28-21-7-5-6-20(13-21)22(32)31-11-10-29(4)14-24(33,16-31)15-30-9-8-25-19(30)3/h5-9,12-13,33H,10-11,14-16H2,1-4H3,(H,26,27,28)
InChIKeyZYTCZMDNTLDMOO-UHFFFAOYSA-N
XLogP2.16
TPSA99.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[6-hydroxy-4-methyl-6-[(2-methylimidazol-1-yl)methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[6-hydroxy-4-methyl-6-[(2-methylimidazol-1-yl)methyl]-1,4-diazepan-1-yl]methanone (CID 110151304) is [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[6-hydroxy-4-methyl-6-[(2-methylimidazol-1-yl)methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[6-hydroxy-4-methyl-6-[(2-methylimidazol-1-yl)methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[6-hydroxy-4-methyl-6-[(2-methylimidazol-1-yl)methyl]-1,4-diazepan-1-yl]methanone is Cc1cc(C)nc(Nc2cccc(C(=O)N3CCN(C)CC(O)(Cn4ccnc4C)C3)c2)n1.
What is the InChIKey of [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[6-hydroxy-4-methyl-6-[(2-methylimidazol-1-yl)methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is ZYTCZMDNTLDMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O2/c1-17-12-18(2)27-23(26-17)28-21-7-5-6-20(13-21)22(32)31-11-10-29(4)14-24(33,16-31)15-30-9-8-25-19(30)3/h5-9,12-13,33H,10-11,14-16H2,1-4H3,(H,26,27,28).
What are the key properties of [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[6-hydroxy-4-methyl-6-[(2-methylimidazol-1-yl)methyl]-1,4-diazepan-1-yl]methanone?
[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[6-hydroxy-4-methyl-6-[(2-methylimidazol-1-yl)methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 449.56 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-[6-hydroxy-4-methyl-6-[(2-methylimidazol-1-yl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 110151304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).