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

C18H21N7O — CID 95866502

IUPAC(2R)-1-(1,3-dimethyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)-2-methyl-1,4-diazepan-5-one
SMILESCc1nn(C)c2nc(-c3ccncc3)nc(N3CCC(=O)NC[C@H]3C)c12
InChIInChI=1S/C18H21N7O/c1-11-10-20-14(26)6-9-25(11)18-15-12(2)23-24(3)17(15)21-16(22-18)13-4-7-19-8-5-13/h4-5,7-8,11H,6,9-10H2,1-3H3,(H,20,26)/t11-/m1/s1
InChIKeySZIBGELHJBPZLJ-LLVKDONJSA-N
MW351.41 g/mol
LogP1.45
Rot. Bonds2

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

(2R)-1-(1,3-dimethyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)-2-methyl-1,4-diazepan-5-one (PubChem CID 95866502) has the molecular formula C18H21N7O and a molecular weight of 351.41 g/mol. Its IUPAC name is (2R)-1-(1,3-dimethyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)-2-methyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name(2R)-1-(1,3-dimethyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)-2-methyl-1,4-diazepan-5-one
PubChem CID95866502
Molecular FormulaC18H21N7O
Molecular Weight351.41 g/mol
Exact Mass351.18
IUPAC Name(2R)-1-(1,3-dimethyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)-2-methyl-1,4-diazepan-5-one
SMILESCc1nn(C)c2nc(-c3ccncc3)nc(N3CCC(=O)NC[C@H]3C)c12
InChIInChI=1S/C18H21N7O/c1-11-10-20-14(26)6-9-25(11)18-15-12(2)23-24(3)17(15)21-16(22-18)13-4-7-19-8-5-13/h4-5,7-8,11H,6,9-10H2,1-3H3,(H,20,26)/t11-/m1/s1
InChIKeySZIBGELHJBPZLJ-LLVKDONJSA-N
XLogP1.45
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-methyl-1-(1-methyl-6-pyridin-3-ylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-5-one
CID 95717258
1,3-dimethyl-4-[(2R)-2-methylpyrrolidin-1-yl]-6-pyridin-2-ylpyrazolo[5,4-d]pyrimidine
CID 95867116
1,3-dimethyl-6-pyridin-4-ylpyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 16782401
[(2R)-1-[2-[(1,3-dimethyl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl]piperidin-2-yl]methanol
CID 95870007
(3R)-4-[6-(1H-indol-4-yl)-1,3-dimethylpyrazolo[5,4-d]pyrimidin-4-yl]-3-methylmorpholine
CID 167269705
1,3-dimethyl-N-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 95861358
N,1,3-trimethyl-N-[(3-methyloxetan-3-yl)methyl]-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-amine
CID 56907181
4-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]-1-methyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidine
CID 95867255
N,1,3-trimethyl-N-[(2S)-2-morpholin-4-ylpropyl]-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-amine
CID 95873812
1,3-dimethyl-N-(1-pyrazin-2-ylpropan-2-yl)-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 70726083
1,3-dimethyl-N-[(2S)-4-pyrazol-1-ylbutan-2-yl]-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 95891437
3,5-dimethyl-10-pyridin-4-yl-4,5,7,8,12-pentazatricyclo[6.4.0.02,6]dodeca-1,3,6-triene
CID 136841318

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(1,3-dimethyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)-2-methyl-1,4-diazepan-5-one?
The IUPAC name of (2R)-1-(1,3-dimethyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)-2-methyl-1,4-diazepan-5-one (CID 95866502) is (2R)-1-(1,3-dimethyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)-2-methyl-1,4-diazepan-5-one.
What is the SMILES notation for (2R)-1-(1,3-dimethyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)-2-methyl-1,4-diazepan-5-one?
The canonical SMILES for (2R)-1-(1,3-dimethyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)-2-methyl-1,4-diazepan-5-one is Cc1nn(C)c2nc(-c3ccncc3)nc(N3CCC(=O)NC[C@H]3C)c12.
What is the InChIKey of (2R)-1-(1,3-dimethyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)-2-methyl-1,4-diazepan-5-one?
The InChIKey is SZIBGELHJBPZLJ-LLVKDONJSA-N. The full InChI is InChI=1S/C18H21N7O/c1-11-10-20-14(26)6-9-25(11)18-15-12(2)23-24(3)17(15)21-16(22-18)13-4-7-19-8-5-13/h4-5,7-8,11H,6,9-10H2,1-3H3,(H,20,26)/t11-/m1/s1.
What are the key properties of (2R)-1-(1,3-dimethyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)-2-methyl-1,4-diazepan-5-one?
(2R)-1-(1,3-dimethyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)-2-methyl-1,4-diazepan-5-one has a molecular weight of 351.41 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(1,3-dimethyl-6-pyridin-4-ylpyrazolo[5,4-d]pyrimidin-4-yl)-2-methyl-1,4-diazepan-5-one is sourced from PubChem (CID 95866502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).