1-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-methyl-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one

C23H33N5O2 — CID 95815426

IUPAC1-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-methyl-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCN(C)C[C@@H](Cc3cc(N(C)C)ncn3)C2)cc1
InChIInChI=1S/C23H33N5O2/c1-26(2)22-14-20(24-17-25-22)13-19-15-27(3)11-12-28(16-19)23(29)10-7-18-5-8-21(30-4)9-6-18/h5-6,8-9,14,17,19H,7,10-13,15-16H2,1-4H3/t19-/m1/s1
InChIKeyGIIDSHXDKUREQZ-LJQANCHMSA-N
MW411.55 g/mol
LogP2.12
Rot. Bonds7

About 1-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-methyl-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one

1-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-methyl-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one (PubChem CID 95815426) has the molecular formula C23H33N5O2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 1-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-methyl-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-methyl-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one
PubChem CID95815426
Molecular FormulaC23H33N5O2
Molecular Weight411.55 g/mol
Exact Mass411.26
IUPAC Name1-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-methyl-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCN(C)C[C@@H](Cc3cc(N(C)C)ncn3)C2)cc1
InChIInChI=1S/C23H33N5O2/c1-26(2)22-14-20(24-17-25-22)13-19-15-27(3)11-12-28(16-19)23(29)10-7-18-5-8-21(30-4)9-6-18/h5-6,8-9,14,17,19H,7,10-13,15-16H2,1-4H3/t19-/m1/s1
InChIKeyGIIDSHXDKUREQZ-LJQANCHMSA-N
XLogP2.12
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 95815424
1-[6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-methyl-1,4-diazepan-1-yl]-2-methoxyethanone
CID 110267545
1-[4-acetyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 110252415
1-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
CID 95815440
1-[(6R)-4-benzyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 95813828
1-[(3S)-3-aminopyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride
CID 119934448
1-[(6R)-4-benzyl-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]ethanone
CID 95815330
1-[4-benzyl-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]ethanone
CID 110253272
1-[4-[6-(dimethylamino)pyridazin-3-yl]piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 122334067
1-(3-hydroxypyrrolidin-1-yl)-3-(4-methoxyphenyl)propan-1-one
CID 62917256
1-(3-ethyl-4-hydroxypiperidin-1-yl)-3-(4-methoxyphenyl)propan-1-one
CID 114510009
1-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]butan-1-one
CID 110365914

Frequently Asked Questions

What is the IUPAC name of 1-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-methyl-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one?
The IUPAC name of 1-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-methyl-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one (CID 95815426) is 1-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-methyl-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-methyl-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-methyl-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one is COc1ccc(CCC(=O)N2CCN(C)C[C@@H](Cc3cc(N(C)C)ncn3)C2)cc1.
What is the InChIKey of 1-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-methyl-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one?
The InChIKey is GIIDSHXDKUREQZ-LJQANCHMSA-N. The full InChI is InChI=1S/C23H33N5O2/c1-26(2)22-14-20(24-17-25-22)13-19-15-27(3)11-12-28(16-19)23(29)10-7-18-5-8-21(30-4)9-6-18/h5-6,8-9,14,17,19H,7,10-13,15-16H2,1-4H3/t19-/m1/s1.
What are the key properties of 1-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-methyl-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one?
1-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-methyl-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one has a molecular weight of 411.55 g/mol, XLogP of 2.12, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-4-methyl-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 95815426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).