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

C22H25N9O — CID 90656179

IUPAC[(7R)-4-(1,3-dimethylpyrazolo[3,4-d]pyrimidin-6-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESCc1nn(C)c2nc(N3CC[C@@H](C)N(C(=O)c4ccccc4-n4nccn4)CC3)ncc12
InChIInChI=1S/C22H25N9O/c1-15-8-11-29(22-23-14-18-16(2)27-28(3)20(18)26-22)12-13-30(15)21(32)17-6-4-5-7-19(17)31-24-9-10-25-31/h4-7,9-10,14-15H,8,11-13H2,1-3H3/t15-/m1/s1
InChIKeyYYZZNBPVRFCWEF-OAHLLOKOSA-N
MW431.50 g/mol
LogP1.99
Rot. Bonds3

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

[(7R)-4-(1,3-dimethylpyrazolo[3,4-d]pyrimidin-6-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 90656179) has the molecular formula C22H25N9O and a molecular weight of 431.50 g/mol. Its IUPAC name is [(7R)-4-(1,3-dimethylpyrazolo[3,4-d]pyrimidin-6-yl)-7-methyl-1,4-diazepan-1-yl]-[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]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID90656179
Molecular FormulaC22H25N9O
Molecular Weight431.50 g/mol
Exact Mass431.22
IUPAC Name[(7R)-4-(1,3-dimethylpyrazolo[3,4-d]pyrimidin-6-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESCc1nn(C)c2nc(N3CC[C@@H](C)N(C(=O)c4ccccc4-n4nccn4)CC3)ncc12
InChIInChI=1S/C22H25N9O/c1-15-8-11-29(22-23-14-18-16(2)27-28(3)20(18)26-22)12-13-30(15)21(32)17-6-4-5-7-19(17)31-24-9-10-25-31/h4-7,9-10,14-15H,8,11-13H2,1-3H3/t15-/m1/s1
InChIKeyYYZZNBPVRFCWEF-OAHLLOKOSA-N
XLogP1.99
TPSA97.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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]-[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]-[2-(triazol-2-yl)phenyl]methanone (CID 90656179) is [(7R)-4-(1,3-dimethylpyrazolo[3,4-d]pyrimidin-6-yl)-7-methyl-1,4-diazepan-1-yl]-[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]-[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]-[2-(triazol-2-yl)phenyl]methanone is Cc1nn(C)c2nc(N3CC[C@@H](C)N(C(=O)c4ccccc4-n4nccn4)CC3)ncc12.
What is the InChIKey of [(7R)-4-(1,3-dimethylpyrazolo[3,4-d]pyrimidin-6-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is YYZZNBPVRFCWEF-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H25N9O/c1-15-8-11-29(22-23-14-18-16(2)27-28(3)20(18)26-22)12-13-30(15)21(32)17-6-4-5-7-19(17)31-24-9-10-25-31/h4-7,9-10,14-15H,8,11-13H2,1-3H3/t15-/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]-[2-(triazol-2-yl)phenyl]methanone?
[(7R)-4-(1,3-dimethylpyrazolo[3,4-d]pyrimidin-6-yl)-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 431.50 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 9 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]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 90656179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).