6-(cyclopropylmethoxy)-4-[6-[1-[(4-methoxyphenyl)methylimino]-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile

C₂₈H₂₉N₇O₃S — CID 167678921

About 6-(cyclopropylmethoxy)-4-[6-[1-[(4-methoxyphenyl)methylimino]-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile

6-(cyclopropylmethoxy)-4-[6-[1-[(4-methoxyphenyl)methylimino]-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile (PubChem CID 167678921) has the molecular formula C₂₈H₂₉N₇O₃S and a molecular weight of 543.65 g/mol. Its IUPAC name is 6-(cyclopropylmethoxy)-4-[6-[1-[(4-methoxyphenyl)methylimino]-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-(cyclopropylmethoxy)-4-[6-[1-[(4-methoxyphenyl)methylimino]-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile
• PubChem CID: 167678921
• Molecular Formula: C₂₈H₂₉N₇O₃S
• Molecular Weight: 543.65 g/mol
• Exact Mass: 543.21
• IUPAC Name: 6-(cyclopropylmethoxy)-4-[6-[1-[(4-methoxyphenyl)methylimino]-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile
• SMILES: COc1ccc(CN=S2(=O)CCN(c3ccc(-c4nc(OCC5CC5)cn5ncc(C#N)c45)cn3)CC2)cc1
• InChI: InChI=1S/C28H29N7O3S/c1-37-24-7-4-20(5-8-24)15-32-39(36)12-10-34(11-13-39)25-9-6-22(16-30-25)27-28-23(14-29)17-31-35(28)18-26(33-27)38-19-21-2-3-21/h4-9,16-18,21H,2-3,10-13,15,19H2,1H3
• InChIKey: PRBMGXVXCVULDV-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 118.00 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.65
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropylmethoxy)-4-[6-[1-[(4-methoxyphenyl)methylimino]-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile?

The IUPAC name of 6-(cyclopropylmethoxy)-4-[6-[1-[(4-methoxyphenyl)methylimino]-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile (CID 167678921) is 6-(cyclopropylmethoxy)-4-[6-[1-[(4-methoxyphenyl)methylimino]-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile.

What is the SMILES notation for 6-(cyclopropylmethoxy)-4-[6-[1-[(4-methoxyphenyl)methylimino]-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile?

The canonical SMILES for 6-(cyclopropylmethoxy)-4-[6-[1-[(4-methoxyphenyl)methylimino]-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile is COc1ccc(CN=S2(=O)CCN(c3ccc(-c4nc(OCC5CC5)cn5ncc(C#N)c45)cn3)CC2)cc1.

What is the InChIKey of 6-(cyclopropylmethoxy)-4-[6-[1-[(4-methoxyphenyl)methylimino]-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile?

The InChIKey is PRBMGXVXCVULDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O3S/c1-37-24-7-4-20(5-8-24)15-32-39(36)12-10-34(11-13-39)25-9-6-22(16-30-25)27-28-23(14-29)17-31-35(28)18-26(33-27)38-19-21-2-3-21/h4-9,16-18,21H,2-3,10-13,15,19H2,1H3.

What are the key properties of 6-(cyclopropylmethoxy)-4-[6-[1-[(4-methoxyphenyl)methylimino]-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile?

6-(cyclopropylmethoxy)-4-[6-[1-[(4-methoxyphenyl)methylimino]-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile has a molecular weight of 543.65 g/mol, XLogP of 3.95, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(cyclopropylmethoxy)-4-[6-[1-[(4-methoxyphenyl)methylimino]-1-oxo-1,4-thiazinan-4-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazine-3-carbonitrile is sourced from PubChem (CID 167678921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 167678921 — identifiers, structure, computed properties (public domain)

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