[(7R)-4-(1,3-dimethylpyrazolo[3,4-d]pyrimidin-6-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

C23H27N9O — CID 24964576

IUPAC[(7R)-4-(1,3-dimethylpyrazolo[3,4-d]pyrimidin-6-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESC[C@@H]1CCN(CCN1C(=O)C2=C(C=CC(=C2)C)N3N=CC=N3)C4=NC=C5C(=NN(C5=N4)C)C
InChIInChI=1S/C23H27N9O/c1-15-5-6-20(32-25-8-9-26-32)18(13-15)22(33)31-12-11-30(10-7-16(31)2)23-24-14-19-17(3)28-29(4)21(19)27-23/h5-6,8-9,13-14,16H,7,10-12H2,1-4H3/t16-/m1/s1
InChIKeyDTNYTXMENRFBHO-MRXNPFEDSA-N
MW445.50 g/mol
LogP3.10
Rot. Bonds3

About [(7R)-4-(1,3-dimethylpyrazolo[3,4-d]pyrimidin-6-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

[(7R)-4-(1,3-dimethylpyrazolo[3,4-d]pyrimidin-6-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 24964576) has the molecular formula C23H27N9O and a molecular weight of 445.50 g/mol. Its IUPAC name is [(7R)-4-(1,3-dimethylpyrazolo[3,4-d]pyrimidin-6-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(7R)-4-(1,3-dimethylpyrazolo[3,4-d]pyrimidin-6-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID24964576
Molecular FormulaC23H27N9O
Molecular Weight445.50 g/mol
Exact Mass445.23
IUPAC Name[(7R)-4-(1,3-dimethylpyrazolo[3,4-d]pyrimidin-6-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESC[C@@H]1CCN(CCN1C(=O)C2=C(C=CC(=C2)C)N3N=CC=N3)C4=NC=C5C(=NN(C5=N4)C)C
InChIInChI=1S/C23H27N9O/c1-15-5-6-20(32-25-8-9-26-32)18(13-15)22(33)31-12-11-30(10-7-16(31)2)23-24-14-19-17(3)28-29(4)21(19)27-23/h5-6,8-9,13-14,16H,7,10-12H2,1-4H3/t16-/m1/s1
InChIKeyDTNYTXMENRFBHO-MRXNPFEDSA-N
XLogP3.10
TPSA97.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity689

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(7R)-4-(1,3-dimethylpyrazolo[3,4-d]pyrimidin-6-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone with MolForge

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Related Compounds

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7-[5-Methyl-2-(1-pyrrolyl)imidazo[1,5-b]pyridazin-7-yl]-1-phenyl-1-heptanone
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CID 455588
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CID 455591
7-[2-(4-Methylimidazol-1-yl)-5-methylimidazo[1,5-b]pyridazin-7-yl]-1-phenyl-1-heptanone
CID 455592
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CID 455593
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US10399985, Example 31
CID 118278223
3-Cyclohexyl-1,8-dimethyl-5-[4-(2-methyl-imidazo[4,5-c]pyridin-1-yl)-phenyl]-6,8-dihydro-1H-pyrazolo[3,4-b][1,4]diazepin-7-one
CID 10027595
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Frequently Asked Questions

What is the IUPAC name of [(7R)-4-(1,3-dimethylpyrazolo[3,4-d]pyrimidin-6-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(7R)-4-(1,3-dimethylpyrazolo[3,4-d]pyrimidin-6-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 24964576) is [(7R)-4-(1,3-dimethylpyrazolo[3,4-d]pyrimidin-6-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(7R)-4-(1,3-dimethylpyrazolo[3,4-d]pyrimidin-6-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(7R)-4-(1,3-dimethylpyrazolo[3,4-d]pyrimidin-6-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is C[C@@H]1CCN(CCN1C(=O)C2=C(C=CC(=C2)C)N3N=CC=N3)C4=NC=C5C(=NN(C5=N4)C)C.
What is the InChIKey of [(7R)-4-(1,3-dimethylpyrazolo[3,4-d]pyrimidin-6-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is DTNYTXMENRFBHO-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H27N9O/c1-15-5-6-20(32-25-8-9-26-32)18(13-15)22(33)31-12-11-30(10-7-16(31)2)23-24-14-19-17(3)28-29(4)21(19)27-23/h5-6,8-9,13-14,16H,7,10-12H2,1-4H3/t16-/m1/s1.
What are the key properties of [(7R)-4-(1,3-dimethylpyrazolo[3,4-d]pyrimidin-6-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
[(7R)-4-(1,3-dimethylpyrazolo[3,4-d]pyrimidin-6-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 445.50 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R)-4-(1,3-dimethylpyrazolo[3,4-d]pyrimidin-6-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 24964576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).