(2S)-2-[2-(1-cyclopropylpyrazol-4-yl)-3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-3-methylbutane-2,3-diol

C29H34FN7O2 — CID 170793933

About (2S)-2-[2-(1-cyclopropylpyrazol-4-yl)-3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-3-methylbutane-2,3-diol

(2S)-2-[2-(1-cyclopropylpyrazol-4-yl)-3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-3-methylbutane-2,3-diol (PubChem CID 170793933) has the molecular formula C29H34FN7O2 and a molecular weight of 531.64 g/mol. Its IUPAC name is (2S)-2-[2-(1-cyclopropylpyrazol-4-yl)-3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-3-methylbutane-2,3-diol.

Molecular Properties

• Compound Name: (2S)-2-[2-(1-cyclopropylpyrazol-4-yl)-3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-3-methylbutane-2,3-diol
• PubChem CID: 170793933
• Molecular Formula: C29H34FN7O2
• Molecular Weight: 531.64 g/mol
• Exact Mass: 531.28
• IUPAC Name: (2S)-2-[2-(1-cyclopropylpyrazol-4-yl)-3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-3-methylbutane-2,3-diol
• SMILES: CC(C)(O)[C@@](C)(O)c1cc2nc(-c3cnn(C4CC4)c3)c(N3CCN(Cc4ccccc4F)CC3)nc2cn1
• InChI: InChI=1S/C29H34FN7O2/c1-28(2,38)29(3,39)25-14-23-24(16-31-25)34-27(26(33-23)20-15-32-37(18-20)21-8-9-21)36-12-10-35(11-13-36)17-19-6-4-5-7-22(19)30/h4-7,14-16,18,21,38-39H,8-13,17H2,1-3H3/t29-/m0/s1
• InChIKey: XGASJQASXHUJBL-LJAQVGFWSA-N
• XLogP: 3.66
• TPSA: 103.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.64
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(1-cyclopropylpyrazol-4-yl)-3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-3-methylbutane-2,3-diol?

The IUPAC name of (2S)-2-[2-(1-cyclopropylpyrazol-4-yl)-3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-3-methylbutane-2,3-diol (CID 170793933) is (2S)-2-[2-(1-cyclopropylpyrazol-4-yl)-3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-3-methylbutane-2,3-diol.

What is the SMILES notation for (2S)-2-[2-(1-cyclopropylpyrazol-4-yl)-3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-3-methylbutane-2,3-diol?

The canonical SMILES for (2S)-2-[2-(1-cyclopropylpyrazol-4-yl)-3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-3-methylbutane-2,3-diol is CC(C)(O)[C@@](C)(O)c1cc2nc(-c3cnn(C4CC4)c3)c(N3CCN(Cc4ccccc4F)CC3)nc2cn1.

What is the InChIKey of (2S)-2-[2-(1-cyclopropylpyrazol-4-yl)-3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-3-methylbutane-2,3-diol?

The InChIKey is XGASJQASXHUJBL-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H34FN7O2/c1-28(2,38)29(3,39)25-14-23-24(16-31-25)34-27(26(33-23)20-15-32-37(18-20)21-8-9-21)36-12-10-35(11-13-36)17-19-6-4-5-7-22(19)30/h4-7,14-16,18,21,38-39H,8-13,17H2,1-3H3/t29-/m0/s1.

What are the key properties of (2S)-2-[2-(1-cyclopropylpyrazol-4-yl)-3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-3-methylbutane-2,3-diol?

(2S)-2-[2-(1-cyclopropylpyrazol-4-yl)-3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-3-methylbutane-2,3-diol has a molecular weight of 531.64 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-(1-cyclopropylpyrazol-4-yl)-3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-3-methylbutane-2,3-diol is sourced from PubChem (CID 170793933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).