(2S)-2-methyl-6-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-4H-1,4-benzoxazin-3-one

C15H14N6O2 — CID 25375356

IUPAC(2S)-2-methyl-6-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-4H-1,4-benzoxazin-3-one
SMILESC[C@@H]1Oc2ccc(Nc3ncnc4c3cnn4C)cc2NC1=O
InChIInChI=1S/C15H14N6O2/c1-8-15(22)20-11-5-9(3-4-12(11)23-8)19-13-10-6-18-21(2)14(10)17-7-16-13/h3-8H,1-2H3,(H,20,22)(H,16,17,19)/t8-/m0/s1
InChIKeyYAXBJCZCOIDOKK-QMMMGPOBSA-N
MW310.32 g/mol
LogP1.83
Rot. Bonds2

About (2S)-2-methyl-6-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-4H-1,4-benzoxazin-3-one

(2S)-2-methyl-6-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-4H-1,4-benzoxazin-3-one (PubChem CID 25375356) has the molecular formula C15H14N6O2 and a molecular weight of 310.32 g/mol. Its IUPAC name is (2S)-2-methyl-6-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2S)-2-methyl-6-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-4H-1,4-benzoxazin-3-one
PubChem CID25375356
Molecular FormulaC15H14N6O2
Molecular Weight310.32 g/mol
Exact Mass310.12
IUPAC Name(2S)-2-methyl-6-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-4H-1,4-benzoxazin-3-one
SMILESC[C@@H]1Oc2ccc(Nc3ncnc4c3cnn4C)cc2NC1=O
InChIInChI=1S/C15H14N6O2/c1-8-15(22)20-11-5-9(3-4-12(11)23-8)19-13-10-6-18-21(2)14(10)17-7-16-13/h3-8H,1-2H3,(H,20,22)(H,16,17,19)/t8-/m0/s1
InChIKeyYAXBJCZCOIDOKK-QMMMGPOBSA-N
XLogP1.83
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-methyl-6-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-4H-1,4-benzoxazin-3-one
CID 25375365
6-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-methyl-4H-1,4-benzoxazin-3-one
CID 18095960
2-methyl-6-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)amino]-4H-1,4-benzoxazin-3-one
CID 126781621
2-methyl-6-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)-4H-1,4-benzoxazin-3-one
CID 18095961
4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid
CID 693338
1-methyl-N-(4-propan-2-ylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 22590091
(2R)-2-methyl-6-[(3-nitro-2-pyridinyl)amino]-4H-1,4-benzoxazin-3-one
CID 25336222
2-N-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-1-N-phenylbenzene-1,2-diamine
CID 4975424
2-methyl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one
CID 42943694
1-methyl-N-[4-(pyridin-4-ylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 110434849
4-methyl-3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid
CID 110434846
6-(3-chloropropylamino)-2-methyl-4H-1,4-benzoxazin-3-one
CID 115215423

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-6-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-4H-1,4-benzoxazin-3-one?
The IUPAC name of (2S)-2-methyl-6-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-4H-1,4-benzoxazin-3-one (CID 25375356) is (2S)-2-methyl-6-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for (2S)-2-methyl-6-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for (2S)-2-methyl-6-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-4H-1,4-benzoxazin-3-one is C[C@@H]1Oc2ccc(Nc3ncnc4c3cnn4C)cc2NC1=O.
What is the InChIKey of (2S)-2-methyl-6-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-4H-1,4-benzoxazin-3-one?
The InChIKey is YAXBJCZCOIDOKK-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H14N6O2/c1-8-15(22)20-11-5-9(3-4-12(11)23-8)19-13-10-6-18-21(2)14(10)17-7-16-13/h3-8H,1-2H3,(H,20,22)(H,16,17,19)/t8-/m0/s1.
What are the key properties of (2S)-2-methyl-6-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-4H-1,4-benzoxazin-3-one?
(2S)-2-methyl-6-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-4H-1,4-benzoxazin-3-one has a molecular weight of 310.32 g/mol, XLogP of 1.83, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-6-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 25375356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).