1-methyl-4-[4-[[(1S)-2-methyl-1-(3-oxo-4H-1,4-benzoxazin-6-yl)propyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazole-5-carbonitrile

C23H22N8O2 — CID 171389917

About 1-methyl-4-[4-[[(1S)-2-methyl-1-(3-oxo-4H-1,4-benzoxazin-6-yl)propyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazole-5-carbonitrile

1-methyl-4-[4-[[(1S)-2-methyl-1-(3-oxo-4H-1,4-benzoxazin-6-yl)propyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazole-5-carbonitrile (PubChem CID 171389917) has the molecular formula C23H22N8O2 and a molecular weight of 442.48 g/mol. Its IUPAC name is 1-methyl-4-[4-[[(1S)-2-methyl-1-(3-oxo-4H-1,4-benzoxazin-6-yl)propyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazole-5-carbonitrile.

Molecular Properties

• Compound Name: 1-methyl-4-[4-[[(1S)-2-methyl-1-(3-oxo-4H-1,4-benzoxazin-6-yl)propyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazole-5-carbonitrile
• PubChem CID: 171389917
• Molecular Formula: C23H22N8O2
• Molecular Weight: 442.48 g/mol
• Exact Mass: 442.19
• IUPAC Name: 1-methyl-4-[4-[[(1S)-2-methyl-1-(3-oxo-4H-1,4-benzoxazin-6-yl)propyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazole-5-carbonitrile
• SMILES: CC(C)[C@H](Nc1ncnc2[nH]c(-c3cnn(C)c3C#N)cc12)c1ccc2c(c1)NC(=O)CO2
• InChI: InChI=1S/C23H22N8O2/c1-12(2)21(13-4-5-19-17(6-13)28-20(32)10-33-19)30-23-14-7-16(29-22(14)25-11-26-23)15-9-27-31(3)18(15)8-24/h4-7,9,11-12,21H,10H2,1-3H3,(H,28,32)(H2,25,26,29,30)/t21-/m0/s1
• InChIKey: HIBYLZIZKUOGJT-NRFANRHFSA-N
• XLogP: 3.37
• TPSA: 133.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.48
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-[[(1S)-2-methyl-1-(3-oxo-4H-1,4-benzoxazin-6-yl)propyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazole-5-carbonitrile?

The IUPAC name of 1-methyl-4-[4-[[(1S)-2-methyl-1-(3-oxo-4H-1,4-benzoxazin-6-yl)propyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazole-5-carbonitrile (CID 171389917) is 1-methyl-4-[4-[[(1S)-2-methyl-1-(3-oxo-4H-1,4-benzoxazin-6-yl)propyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazole-5-carbonitrile.

What is the SMILES notation for 1-methyl-4-[4-[[(1S)-2-methyl-1-(3-oxo-4H-1,4-benzoxazin-6-yl)propyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazole-5-carbonitrile?

The canonical SMILES for 1-methyl-4-[4-[[(1S)-2-methyl-1-(3-oxo-4H-1,4-benzoxazin-6-yl)propyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazole-5-carbonitrile is CC(C)[C@H](Nc1ncnc2[nH]c(-c3cnn(C)c3C#N)cc12)c1ccc2c(c1)NC(=O)CO2.

What is the InChIKey of 1-methyl-4-[4-[[(1S)-2-methyl-1-(3-oxo-4H-1,4-benzoxazin-6-yl)propyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazole-5-carbonitrile?

The InChIKey is HIBYLZIZKUOGJT-NRFANRHFSA-N. The full InChI is InChI=1S/C23H22N8O2/c1-12(2)21(13-4-5-19-17(6-13)28-20(32)10-33-19)30-23-14-7-16(29-22(14)25-11-26-23)15-9-27-31(3)18(15)8-24/h4-7,9,11-12,21H,10H2,1-3H3,(H,28,32)(H2,25,26,29,30)/t21-/m0/s1.

What are the key properties of 1-methyl-4-[4-[[(1S)-2-methyl-1-(3-oxo-4H-1,4-benzoxazin-6-yl)propyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazole-5-carbonitrile?

1-methyl-4-[4-[[(1S)-2-methyl-1-(3-oxo-4H-1,4-benzoxazin-6-yl)propyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazole-5-carbonitrile has a molecular weight of 442.48 g/mol, XLogP of 3.37, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-4-[4-[[(1S)-2-methyl-1-(3-oxo-4H-1,4-benzoxazin-6-yl)propyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyrazole-5-carbonitrile is sourced from PubChem (CID 171389917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).