3-methyl-1-[4-(1-phenyl-6-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]butan-1-one

C24H32N6O — CID 42674051

IUPAC3-methyl-1-[4-(1-phenyl-6-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCCN(c2nc(C(C)C)nc3c2cnn3-c2ccccc2)CC1
InChIInChI=1S/C24H32N6O/c1-17(2)15-21(31)28-11-8-12-29(14-13-28)23-20-16-25-30(19-9-6-5-7-10-19)24(20)27-22(26-23)18(3)4/h5-7,9-10,16-18H,8,11-15H2,1-4H3
InChIKeyRUYLIWSBNPDPFS-UHFFFAOYSA-N
MW420.56 g/mol
LogP4.02
Rot. Bonds5

About 3-methyl-1-[4-(1-phenyl-6-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]butan-1-one

3-methyl-1-[4-(1-phenyl-6-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]butan-1-one (PubChem CID 42674051) has the molecular formula C24H32N6O and a molecular weight of 420.56 g/mol. Its IUPAC name is 3-methyl-1-[4-(1-phenyl-6-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[4-(1-phenyl-6-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]butan-1-one
PubChem CID42674051
Molecular FormulaC24H32N6O
Molecular Weight420.56 g/mol
Exact Mass420.26
IUPAC Name3-methyl-1-[4-(1-phenyl-6-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCCN(c2nc(C(C)C)nc3c2cnn3-c2ccccc2)CC1
InChIInChI=1S/C24H32N6O/c1-17(2)15-21(31)28-11-8-12-29(14-13-28)23-20-16-25-30(19-9-6-5-7-10-19)24(20)27-22(26-23)18(3)4/h5-7,9-10,16-18H,8,11-15H2,1-4H3
InChIKeyRUYLIWSBNPDPFS-UHFFFAOYSA-N
XLogP4.02
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(6-ethyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-methylbutan-1-one
CID 42671829
N-tert-butyl-4-(1-phenyl-6-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepane-1-carboxamide
CID 42674155
1-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]hexan-1-one
CID 93126692
1-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]heptan-1-one
CID 93126728
3-cyclopentyl-1-[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]propan-1-one
CID 93126687
1-[4-(6-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-one
CID 42675631
[4-[6-[(2S)-pentan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]-phenylmethanone
CID 93126671
1-phenyl-4-piperazin-1-yl-6-propan-2-ylpyrazolo[5,4-d]pyrimidine
CID 42671771
4-[6-[(2R)-butan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-N-propyl-1,4-diazepane-1-carboxamide
CID 93140983
4-[6-[(2S)-butan-2-yl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl]-N-propyl-1,4-diazepane-1-carboxamide
CID 93140982
naphthalen-2-yl-[4-(6-pentan-2-yl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
CID 42806386
2-methyl-1-[4-(6-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-one
CID 42675626

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-(1-phenyl-6-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[4-(1-phenyl-6-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]butan-1-one (CID 42674051) is 3-methyl-1-[4-(1-phenyl-6-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[4-(1-phenyl-6-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[4-(1-phenyl-6-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]butan-1-one is CC(C)CC(=O)N1CCCN(c2nc(C(C)C)nc3c2cnn3-c2ccccc2)CC1.
What is the InChIKey of 3-methyl-1-[4-(1-phenyl-6-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]butan-1-one?
The InChIKey is RUYLIWSBNPDPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O/c1-17(2)15-21(31)28-11-8-12-29(14-13-28)23-20-16-25-30(19-9-6-5-7-10-19)24(20)27-22(26-23)18(3)4/h5-7,9-10,16-18H,8,11-15H2,1-4H3.
What are the key properties of 3-methyl-1-[4-(1-phenyl-6-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]butan-1-one?
3-methyl-1-[4-(1-phenyl-6-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]butan-1-one has a molecular weight of 420.56 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-(1-phenyl-6-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]butan-1-one is sourced from PubChem (CID 42674051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).