4-methyl-6-(pyridin-2-ylmethyl)-1-[3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoyl]-1,4-diazepan-5-one

C24H30N6O2 — CID 110252038

IUPAC4-methyl-6-(pyridin-2-ylmethyl)-1-[3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoyl]-1,4-diazepan-5-one
SMILESCc1cc2nc(C)c(CCC(=O)N3CCN(C)C(=O)C(Cc4ccccn4)C3)c(C)n2n1
InChIInChI=1S/C24H30N6O2/c1-16-13-22-26-17(2)21(18(3)30(22)27-16)8-9-23(31)29-12-11-28(4)24(32)19(15-29)14-20-7-5-6-10-25-20/h5-7,10,13,19H,8-9,11-12,14-15H2,1-4H3
InChIKeyLXZQFTMNZAECOO-UHFFFAOYSA-N
MW434.54 g/mol
LogP2.14
Rot. Bonds5

About 4-methyl-6-(pyridin-2-ylmethyl)-1-[3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoyl]-1,4-diazepan-5-one

4-methyl-6-(pyridin-2-ylmethyl)-1-[3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoyl]-1,4-diazepan-5-one (PubChem CID 110252038) has the molecular formula C24H30N6O2 and a molecular weight of 434.54 g/mol. Its IUPAC name is 4-methyl-6-(pyridin-2-ylmethyl)-1-[3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-methyl-6-(pyridin-2-ylmethyl)-1-[3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoyl]-1,4-diazepan-5-one
PubChem CID110252038
Molecular FormulaC24H30N6O2
Molecular Weight434.54 g/mol
Exact Mass434.24
IUPAC Name4-methyl-6-(pyridin-2-ylmethyl)-1-[3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoyl]-1,4-diazepan-5-one
SMILESCc1cc2nc(C)c(CCC(=O)N3CCN(C)C(=O)C(Cc4ccccn4)C3)c(C)n2n1
InChIInChI=1S/C24H30N6O2/c1-16-13-22-26-17(2)21(18(3)30(22)27-16)8-9-23(31)29-12-11-28(4)24(32)19(15-29)14-20-7-5-6-10-25-20/h5-7,10,13,19H,8-9,11-12,14-15H2,1-4H3
InChIKeyLXZQFTMNZAECOO-UHFFFAOYSA-N
XLogP2.14
TPSA83.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(6R)-4-methyl-6-(pyridin-2-ylmethyl)-1-[3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoyl]-1,4-diazepan-5-one
CID 92618976
(6S)-1-acetyl-4-methyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-5-one
CID 92620963
N-(pyridin-2-ylmethyl)-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 35511571
1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one
CID 9489833
2-methyl-2-phenyl-1-[4-[3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoyl]piperazin-1-yl]propan-1-one
CID 38453977
1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one
CID 46579509
8-methyl-2-(3-pyridin-2-ylpropanoyl)-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one
CID 50961999
1,4-dimethyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-5-one
CID 110252027
1-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one
CID 154737866
1-(2-benzylpyrrolidin-1-yl)-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one
CID 46577325
1-[(3R)-3-ethoxypiperidin-1-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one
CID 95582796
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one
CID 9489544

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-(pyridin-2-ylmethyl)-1-[3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoyl]-1,4-diazepan-5-one?
The IUPAC name of 4-methyl-6-(pyridin-2-ylmethyl)-1-[3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoyl]-1,4-diazepan-5-one (CID 110252038) is 4-methyl-6-(pyridin-2-ylmethyl)-1-[3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoyl]-1,4-diazepan-5-one.
What is the SMILES notation for 4-methyl-6-(pyridin-2-ylmethyl)-1-[3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoyl]-1,4-diazepan-5-one?
The canonical SMILES for 4-methyl-6-(pyridin-2-ylmethyl)-1-[3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoyl]-1,4-diazepan-5-one is Cc1cc2nc(C)c(CCC(=O)N3CCN(C)C(=O)C(Cc4ccccn4)C3)c(C)n2n1.
What is the InChIKey of 4-methyl-6-(pyridin-2-ylmethyl)-1-[3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoyl]-1,4-diazepan-5-one?
The InChIKey is LXZQFTMNZAECOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O2/c1-16-13-22-26-17(2)21(18(3)30(22)27-16)8-9-23(31)29-12-11-28(4)24(32)19(15-29)14-20-7-5-6-10-25-20/h5-7,10,13,19H,8-9,11-12,14-15H2,1-4H3.
What are the key properties of 4-methyl-6-(pyridin-2-ylmethyl)-1-[3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoyl]-1,4-diazepan-5-one?
4-methyl-6-(pyridin-2-ylmethyl)-1-[3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoyl]-1,4-diazepan-5-one has a molecular weight of 434.54 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-(pyridin-2-ylmethyl)-1-[3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoyl]-1,4-diazepan-5-one is sourced from PubChem (CID 110252038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).