3-[3-(1-cyclopropylpyrazol-4-yl)-2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylbutan-2-ol

C29H33F2N7O — CID 170793721

About 3-[3-(1-cyclopropylpyrazol-4-yl)-2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylbutan-2-ol

3-[3-(1-cyclopropylpyrazol-4-yl)-2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylbutan-2-ol (PubChem CID 170793721) has the molecular formula C29H33F2N7O and a molecular weight of 533.63 g/mol. Its IUPAC name is 3-[3-(1-cyclopropylpyrazol-4-yl)-2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylbutan-2-ol.

Molecular Properties

• Compound Name: 3-[3-(1-cyclopropylpyrazol-4-yl)-2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylbutan-2-ol
• PubChem CID: 170793721
• Molecular Formula: C29H33F2N7O
• Molecular Weight: 533.63 g/mol
• Exact Mass: 533.27
• IUPAC Name: 3-[3-(1-cyclopropylpyrazol-4-yl)-2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylbutan-2-ol
• SMILES: CC(c1cc2nc(N3CCN(Cc4ccc(F)cc4F)CC3)c(-c3cnn(C4CC4)c3)nc2cn1)C(C)(C)O
• InChI: InChI=1S/C29H33F2N7O/c1-18(29(2,3)39)24-13-25-26(15-32-24)34-27(20-14-33-38(17-20)22-6-7-22)28(35-25)37-10-8-36(9-11-37)16-19-4-5-21(30)12-23(19)31/h4-5,12-15,17-18,22,39H,6-11,16H2,1-3H3
• InChIKey: HPKCNCRRNUDDRB-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 83.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.63
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-cyclopropylpyrazol-4-yl)-2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylbutan-2-ol?

The IUPAC name of 3-[3-(1-cyclopropylpyrazol-4-yl)-2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylbutan-2-ol (CID 170793721) is 3-[3-(1-cyclopropylpyrazol-4-yl)-2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylbutan-2-ol.

What is the SMILES notation for 3-[3-(1-cyclopropylpyrazol-4-yl)-2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylbutan-2-ol?

The canonical SMILES for 3-[3-(1-cyclopropylpyrazol-4-yl)-2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylbutan-2-ol is CC(c1cc2nc(N3CCN(Cc4ccc(F)cc4F)CC3)c(-c3cnn(C4CC4)c3)nc2cn1)C(C)(C)O.

What is the InChIKey of 3-[3-(1-cyclopropylpyrazol-4-yl)-2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylbutan-2-ol?

The InChIKey is HPKCNCRRNUDDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N7O/c1-18(29(2,3)39)24-13-25-26(15-32-24)34-27(20-14-33-38(17-20)22-6-7-22)28(35-25)37-10-8-36(9-11-37)16-19-4-5-21(30)12-23(19)31/h4-5,12-15,17-18,22,39H,6-11,16H2,1-3H3.

What are the key properties of 3-[3-(1-cyclopropylpyrazol-4-yl)-2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylbutan-2-ol?

3-[3-(1-cyclopropylpyrazol-4-yl)-2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylbutan-2-ol has a molecular weight of 533.63 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(1-cyclopropylpyrazol-4-yl)-2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-7-yl]-2-methylbutan-2-ol is sourced from PubChem (CID 170793721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).