1-methyl-6-[(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C21H23N7O — CID 154571556

IUPAC1-methyl-6-[(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCn1nc(-c2ccccc2)c2c1CCN(Cc1nc3c(cnn3C)c(=O)[nH]1)CC2
InChIInChI=1S/C21H23N7O/c1-26-17-9-11-28(10-8-15(17)19(25-26)14-6-4-3-5-7-14)13-18-23-20-16(21(29)24-18)12-22-27(20)2/h3-7,12H,8-11,13H2,1-2H3,(H,23,24,29)
InChIKeyUYRIWMBRIWEFCB-UHFFFAOYSA-N
MW389.46 g/mol
LogP1.66
Rot. Bonds3

About 1-methyl-6-[(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-methyl-6-[(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 154571556) has the molecular formula C21H23N7O and a molecular weight of 389.46 g/mol. Its IUPAC name is 1-methyl-6-[(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-methyl-6-[(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID154571556
Molecular FormulaC21H23N7O
Molecular Weight389.46 g/mol
Exact Mass389.20
IUPAC Name1-methyl-6-[(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCn1nc(-c2ccccc2)c2c1CCN(Cc1nc3c(cnn3C)c(=O)[nH]1)CC2
InChIInChI=1S/C21H23N7O/c1-26-17-9-11-28(10-8-15(17)19(25-26)14-6-4-3-5-7-14)13-18-23-20-16(21(29)24-18)12-22-27(20)2/h3-7,12H,8-11,13H2,1-2H3,(H,23,24,29)
InChIKeyUYRIWMBRIWEFCB-UHFFFAOYSA-N
XLogP1.66
TPSA84.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-methyl-6-[(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-[(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-methyl-6-[(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 154571556) is 1-methyl-6-[(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-methyl-6-[(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-methyl-6-[(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cn1nc(-c2ccccc2)c2c1CCN(Cc1nc3c(cnn3C)c(=O)[nH]1)CC2.
What is the InChIKey of 1-methyl-6-[(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is UYRIWMBRIWEFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O/c1-26-17-9-11-28(10-8-15(17)19(25-26)14-6-4-3-5-7-14)13-18-23-20-16(21(29)24-18)12-22-27(20)2/h3-7,12H,8-11,13H2,1-2H3,(H,23,24,29).
What are the key properties of 1-methyl-6-[(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-methyl-6-[(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 389.46 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-[(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 154571556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).