(2S)-2-methyl-1-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-5-one

C17H19N7O — CID 95717258

IUPAC(2S)-2-methyl-1-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-5-one
SMILESC[C@H]1CNC(=O)CCN1c1nc(-c2cccnc2)nc2c1cnn2C
InChIInChI=1S/C17H19N7O/c1-11-8-19-14(25)5-7-24(11)17-13-10-20-23(2)16(13)21-15(22-17)12-4-3-6-18-9-12/h3-4,6,9-11H,5,7-8H2,1-2H3,(H,19,25)/t11-/m0/s1
InChIKeyLGTVKNHTRTVIHD-NSHDSACASA-N
MW337.39 g/mol
LogP1.14
Rot. Bonds2

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

(2S)-2-methyl-1-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-5-one (PubChem CID 95717258) has the molecular formula C17H19N7O and a molecular weight of 337.39 g/mol. Its IUPAC name is (2S)-2-methyl-1-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name(2S)-2-methyl-1-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-5-one
PubChem CID95717258
Molecular FormulaC17H19N7O
Molecular Weight337.39 g/mol
Exact Mass337.17
IUPAC Name(2S)-2-methyl-1-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-5-one
SMILESC[C@H]1CNC(=O)CCN1c1nc(-c2cccnc2)nc2c1cnn2C
InChIInChI=1S/C17H19N7O/c1-11-8-19-14(25)5-7-24(11)17-13-10-20-23(2)16(13)21-15(22-17)12-4-3-6-18-9-12/h3-4,6,9-11H,5,7-8H2,1-2H3,(H,19,25)/t11-/m0/s1
InChIKeyLGTVKNHTRTVIHD-NSHDSACASA-N
XLogP1.14
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-1-(1,3-dimethyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)-2-methyl-1,4-diazepan-5-one
CID 95866502
1-methyl-4-[3-[(2R)-2-methylpiperidin-1-yl]azetidin-1-yl]-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidine
CID 95730137
4-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]-1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidine
CID 95867255
3-methyl-1-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-ol
CID 56900542
(2R)-4-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)-2-phenylmorpholine
CID 95709255
2-methyl-N-(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 70785726
2-[[1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-2-yl]methyl]-6-pyridin-3-ylpyridazin-3-one
CID 126925768
1-methyl-N-[(1S)-1-(2-methylpyrazol-3-yl)propyl]-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 95707102
1-methyl-N-(4-phenylbutyl)-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 70732300
N'-(1-methyl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)-N-pyridin-3-ylethane-1,2-diamine
CID 56891402
1-(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-5-one
CID 17420312
7-(1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 70767539

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-1-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-5-one?
The IUPAC name of (2S)-2-methyl-1-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-5-one (CID 95717258) is (2S)-2-methyl-1-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-5-one.
What is the SMILES notation for (2S)-2-methyl-1-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-5-one?
The canonical SMILES for (2S)-2-methyl-1-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-5-one is C[C@H]1CNC(=O)CCN1c1nc(-c2cccnc2)nc2c1cnn2C.
What is the InChIKey of (2S)-2-methyl-1-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-5-one?
The InChIKey is LGTVKNHTRTVIHD-NSHDSACASA-N. The full InChI is InChI=1S/C17H19N7O/c1-11-8-19-14(25)5-7-24(11)17-13-10-20-23(2)16(13)21-15(22-17)12-4-3-6-18-9-12/h3-4,6,9-11H,5,7-8H2,1-2H3,(H,19,25)/t11-/m0/s1.
What are the key properties of (2S)-2-methyl-1-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-5-one?
(2S)-2-methyl-1-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-5-one has a molecular weight of 337.39 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-1-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-5-one is sourced from PubChem (CID 95717258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).