(3R)-1-[3-[(2R)-7-[[4-[(4-fluoro-1-methylindazol-3-yl)amino]pyrimidin-2-yl]amino]-2,4-dimethyl-3-oxo-2H-quinoxalin-1-yl]butyl]-3-methyl-6-[[4-[(1-methylindazol-3-yl)amino]pyrimidin-2-yl]amino]-4-propan-2-yl-3H-pyrazino[2,3-b]pyrazin-2-one

C48H51FN18O2 — CID 166661256

About (3R)-1-[3-[(2R)-7-[[4-[(4-fluoro-1-methylindazol-3-yl)amino]pyrimidin-2-yl]amino]-2,4-dimethyl-3-oxo-2H-quinoxalin-1-yl]butyl]-3-methyl-6-[[4-[(1-methylindazol-3-yl)amino]pyrimidin-2-yl]amino]-4-propan-2-yl-3H-pyrazino[2,3-b]pyrazin-2-one

(3R)-1-[3-[(2R)-7-[[4-[(4-fluoro-1-methylindazol-3-yl)amino]pyrimidin-2-yl]amino]-2,4-dimethyl-3-oxo-2H-quinoxalin-1-yl]butyl]-3-methyl-6-[[4-[(1-methylindazol-3-yl)amino]pyrimidin-2-yl]amino]-4-propan-2-yl-3H-pyrazino[2,3-b]pyrazin-2-one (PubChem CID 166661256) has the molecular formula C48H51FN18O2 and a molecular weight of 931.06 g/mol. Its IUPAC name is (3R)-1-[3-[(2R)-7-[[4-[(4-fluoro-1-methylindazol-3-yl)amino]pyrimidin-2-yl]amino]-2,4-dimethyl-3-oxo-2H-quinoxalin-1-yl]butyl]-3-methyl-6-[[4-[(1-methylindazol-3-yl)amino]pyrimidin-2-yl]amino]-4-propan-2-yl-3H-pyrazino[2,3-b]pyrazin-2-one.

Molecular Properties

• Compound Name: (3R)-1-[3-[(2R)-7-[[4-[(4-fluoro-1-methylindazol-3-yl)amino]pyrimidin-2-yl]amino]-2,4-dimethyl-3-oxo-2H-quinoxalin-1-yl]butyl]-3-methyl-6-[[4-[(1-methylindazol-3-yl)amino]pyrimidin-2-yl]amino]-4-propan-2-yl-3H-pyrazino[2,3-b]pyrazin-2-one
• PubChem CID: 166661256
• Molecular Formula: C48H51FN18O2
• Molecular Weight: 931.06 g/mol
• Exact Mass: 930.44
• IUPAC Name: (3R)-1-[3-[(2R)-7-[[4-[(4-fluoro-1-methylindazol-3-yl)amino]pyrimidin-2-yl]amino]-2,4-dimethyl-3-oxo-2H-quinoxalin-1-yl]butyl]-3-methyl-6-[[4-[(1-methylindazol-3-yl)amino]pyrimidin-2-yl]amino]-4-propan-2-yl-3H-pyrazino[2,3-b]pyrazin-2-one
• SMILES: CC(C)N1c2nc(Nc3nccc(Nc4nn(C)c5ccccc45)n3)cnc2N(CCC(C)N2c3cc(Nc4nccc(Nc5nn(C)c6cccc(F)c56)n4)ccc3N(C)C(=O)[C@H]2C)C(=O)[C@H]1C
• InChI: InChI=1S/C48H51FN18O2/c1-26(2)66-29(5)46(69)65(43-44(66)56-39(25-52-43)59-48-51-22-18-37(58-48)54-41-31-12-9-10-14-33(31)63(7)60-41)23-20-27(3)67-28(4)45(68)62(6)34-17-16-30(24-36(34)67)53-47-50-21-19-38(57-47)55-42-40-32(49)13-11-15-35(40)64(8)61-42/h9-19,21-22,24-29H,20,23H2,1-8H3,(H2,50,53,55,57,61)(H2,51,54,56,58,59,60)/t27?,28-,29-/m1/s1
• InChIKey: HWTBGLFIPDXPCL-NPQGXCPKSA-N
• XLogP: 7.54
• TPSA: 208.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	931.06
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[3-[(2R)-7-[[4-[(4-fluoro-1-methylindazol-3-yl)amino]pyrimidin-2-yl]amino]-2,4-dimethyl-3-oxo-2H-quinoxalin-1-yl]butyl]-3-methyl-6-[[4-[(1-methylindazol-3-yl)amino]pyrimidin-2-yl]amino]-4-propan-2-yl-3H-pyrazino[2,3-b]pyrazin-2-one?

The IUPAC name of (3R)-1-[3-[(2R)-7-[[4-[(4-fluoro-1-methylindazol-3-yl)amino]pyrimidin-2-yl]amino]-2,4-dimethyl-3-oxo-2H-quinoxalin-1-yl]butyl]-3-methyl-6-[[4-[(1-methylindazol-3-yl)amino]pyrimidin-2-yl]amino]-4-propan-2-yl-3H-pyrazino[2,3-b]pyrazin-2-one (CID 166661256) is (3R)-1-[3-[(2R)-7-[[4-[(4-fluoro-1-methylindazol-3-yl)amino]pyrimidin-2-yl]amino]-2,4-dimethyl-3-oxo-2H-quinoxalin-1-yl]butyl]-3-methyl-6-[[4-[(1-methylindazol-3-yl)amino]pyrimidin-2-yl]amino]-4-propan-2-yl-3H-pyrazino[2,3-b]pyrazin-2-one.

What is the SMILES notation for (3R)-1-[3-[(2R)-7-[[4-[(4-fluoro-1-methylindazol-3-yl)amino]pyrimidin-2-yl]amino]-2,4-dimethyl-3-oxo-2H-quinoxalin-1-yl]butyl]-3-methyl-6-[[4-[(1-methylindazol-3-yl)amino]pyrimidin-2-yl]amino]-4-propan-2-yl-3H-pyrazino[2,3-b]pyrazin-2-one?

The canonical SMILES for (3R)-1-[3-[(2R)-7-[[4-[(4-fluoro-1-methylindazol-3-yl)amino]pyrimidin-2-yl]amino]-2,4-dimethyl-3-oxo-2H-quinoxalin-1-yl]butyl]-3-methyl-6-[[4-[(1-methylindazol-3-yl)amino]pyrimidin-2-yl]amino]-4-propan-2-yl-3H-pyrazino[2,3-b]pyrazin-2-one is CC(C)N1c2nc(Nc3nccc(Nc4nn(C)c5ccccc45)n3)cnc2N(CCC(C)N2c3cc(Nc4nccc(Nc5nn(C)c6cccc(F)c56)n4)ccc3N(C)C(=O)[C@H]2C)C(=O)[C@H]1C.

What is the InChIKey of (3R)-1-[3-[(2R)-7-[[4-[(4-fluoro-1-methylindazol-3-yl)amino]pyrimidin-2-yl]amino]-2,4-dimethyl-3-oxo-2H-quinoxalin-1-yl]butyl]-3-methyl-6-[[4-[(1-methylindazol-3-yl)amino]pyrimidin-2-yl]amino]-4-propan-2-yl-3H-pyrazino[2,3-b]pyrazin-2-one?

The InChIKey is HWTBGLFIPDXPCL-NPQGXCPKSA-N. The full InChI is InChI=1S/C48H51FN18O2/c1-26(2)66-29(5)46(69)65(43-44(66)56-39(25-52-43)59-48-51-22-18-37(58-48)54-41-31-12-9-10-14-33(31)63(7)60-41)23-20-27(3)67-28(4)45(68)62(6)34-17-16-30(24-36(34)67)53-47-50-21-19-38(57-47)55-42-40-32(49)13-11-15-35(40)64(8)61-42/h9-19,21-22,24-29H,20,23H2,1-8H3,(H2,50,53,55,57,61)(H2,51,54,56,58,59,60)/t27?,28-,29-/m1/s1.

What are the key properties of (3R)-1-[3-[(2R)-7-[[4-[(4-fluoro-1-methylindazol-3-yl)amino]pyrimidin-2-yl]amino]-2,4-dimethyl-3-oxo-2H-quinoxalin-1-yl]butyl]-3-methyl-6-[[4-[(1-methylindazol-3-yl)amino]pyrimidin-2-yl]amino]-4-propan-2-yl-3H-pyrazino[2,3-b]pyrazin-2-one?

(3R)-1-[3-[(2R)-7-[[4-[(4-fluoro-1-methylindazol-3-yl)amino]pyrimidin-2-yl]amino]-2,4-dimethyl-3-oxo-2H-quinoxalin-1-yl]butyl]-3-methyl-6-[[4-[(1-methylindazol-3-yl)amino]pyrimidin-2-yl]amino]-4-propan-2-yl-3H-pyrazino[2,3-b]pyrazin-2-one has a molecular weight of 931.06 g/mol, XLogP of 7.54, 13 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[3-[(2R)-7-[[4-[(4-fluoro-1-methylindazol-3-yl)amino]pyrimidin-2-yl]amino]-2,4-dimethyl-3-oxo-2H-quinoxalin-1-yl]butyl]-3-methyl-6-[[4-[(1-methylindazol-3-yl)amino]pyrimidin-2-yl]amino]-4-propan-2-yl-3H-pyrazino[2,3-b]pyrazin-2-one is sourced from PubChem (CID 166661256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).