2-[4-[(E)-3-(9-fluoro-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl)prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-amine;hydrochloride

C22H25ClFN7 — CID 70010870

About 2-[4-[(E)-3-(9-fluoro-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl)prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-amine;hydrochloride

2-[4-[(E)-3-(9-fluoro-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl)prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-amine;hydrochloride (PubChem CID 70010870) has the molecular formula C22H25ClFN7 and a molecular weight of 441.94 g/mol. Its IUPAC name is 2-[4-[(E)-3-(9-fluoro-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl)prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-amine;hydrochloride.

Molecular Properties

• Compound Name: 2-[4-[(E)-3-(9-fluoro-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl)prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-amine;hydrochloride
• PubChem CID: 70010870
• Molecular Formula: C22H25ClFN7
• Molecular Weight: 441.94 g/mol
• Exact Mass: 441.18
• IUPAC Name: 2-[4-[(E)-3-(9-fluoro-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl)prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-amine;hydrochloride
• SMILES: Cc1c(/C=C/CN2CCN3c4cccc(F)c4CC3C2)cnn1-c1nccc(N)n1.Cl
• InChI: InChI=1S/C22H24FN7.ClH/c1-15-16(13-26-30(15)22-25-8-7-21(24)27-22)4-3-9-28-10-11-29-17(14-28)12-18-19(23)5-2-6-20(18)29;/h2-8,13,17H,9-12,14H2,1H3,(H2,24,25,27);1H/b4-3+
• InChIKey: WRNHWCBTKRLRFZ-BJILWQEISA-N
• XLogP: 2.87
• TPSA: 76.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.94
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(9-fluoro-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl)prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-amine;hydrochloride?

The IUPAC name of 2-[4-[(E)-3-(9-fluoro-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl)prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-amine;hydrochloride (CID 70010870) is 2-[4-[(E)-3-(9-fluoro-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl)prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-amine;hydrochloride.

What is the SMILES notation for 2-[4-[(E)-3-(9-fluoro-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl)prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-amine;hydrochloride?

The canonical SMILES for 2-[4-[(E)-3-(9-fluoro-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl)prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-amine;hydrochloride is Cc1c(/C=C/CN2CCN3c4cccc(F)c4CC3C2)cnn1-c1nccc(N)n1.Cl.

What is the InChIKey of 2-[4-[(E)-3-(9-fluoro-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl)prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-amine;hydrochloride?

The InChIKey is WRNHWCBTKRLRFZ-BJILWQEISA-N. The full InChI is InChI=1S/C22H24FN7.ClH/c1-15-16(13-26-30(15)22-25-8-7-21(24)27-22)4-3-9-28-10-11-29-17(14-28)12-18-19(23)5-2-6-20(18)29;/h2-8,13,17H,9-12,14H2,1H3,(H2,24,25,27);1H/b4-3+;.

What are the key properties of 2-[4-[(E)-3-(9-fluoro-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl)prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-amine;hydrochloride?

2-[4-[(E)-3-(9-fluoro-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl)prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-amine;hydrochloride has a molecular weight of 441.94 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-3-(9-fluoro-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl)prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-amine;hydrochloride is sourced from PubChem (CID 70010870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).