N'-(2,6-difluoro-3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[(Z)-3-pyrimidin-2-ylprop-2-enyl]quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(1H-pyrrolo[3,2-b]pyridin-2-ylmethyl)quinoxalin-6-amine;methyl 2-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]pyrimidine-4-carboxylate

C109H103F2N27O10 — CID 157434312

About N'-(2,6-difluoro-3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[(Z)-3-pyrimidin-2-ylprop-2-enyl]quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(1H-pyrrolo[3,2-b]pyridin-2-ylmethyl)quinoxalin-6-amine;methyl 2-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]pyrimidine-4-carboxylate

N'-(2,6-difluoro-3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[(Z)-3-pyrimidin-2-ylprop-2-enyl]quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(1H-pyrrolo[3,2-b]pyridin-2-ylmethyl)quinoxalin-6-amine;methyl 2-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]pyrimidine-4-carboxylate (PubChem CID 157434312) has the molecular formula C109H103F2N27O10 and a molecular weight of 1989.20 g/mol. Its IUPAC name is N'-(2,6-difluoro-3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[(Z)-3-pyrimidin-2-ylprop-2-enyl]quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(1H-pyrrolo[3,2-b]pyridin-2-ylmethyl)quinoxalin-6-amine;methyl 2-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]pyrimidine-4-carboxylate.

Molecular Properties

• Compound Name: N'-(2,6-difluoro-3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[(Z)-3-pyrimidin-2-ylprop-2-enyl]quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(1H-pyrrolo[3,2-b]pyridin-2-ylmethyl)quinoxalin-6-amine;methyl 2-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]pyrimidine-4-carboxylate
• PubChem CID: 157434312
• Molecular Formula: C109H103F2N27O10
• Molecular Weight: 1989.20 g/mol
• Exact Mass: 1987.83
• IUPAC Name: N'-(2,6-difluoro-3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[(Z)-3-pyrimidin-2-ylprop-2-enyl]quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(1H-pyrrolo[3,2-b]pyridin-2-ylmethyl)quinoxalin-6-amine;methyl 2-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]pyrimidine-4-carboxylate
• SMILES: COC(=O)c1ccnc(C#CCN(c2cc(OC)cc(OC)c2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)n1.COc1cc(OC)c(F)c(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1F.COc1cc(OC)cc(N(C/C=C\c2ncccn2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.COc1cc(OC)cc(N(Cc2cc3ncccc3[nH]2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
• InChI: InChI=1S/C29H25N7O4.C28H25N7O2.C27H25N7O2.C25H28F2N6O2/c1-35-18-19(16-32-35)27-17-31-24-8-7-20(14-26(24)33-27)36(21-12-22(38-2)15-23(13-21)39-3)11-5-6-28-30-10-9-25(34-28)29(37)40-4;1-34-16-18(14-31-34)28-15-30-24-7-6-20(12-27(24)33-28)35(21-10-22(36-2)13-23(11-21)37-3)17-19-9-26-25(32-19)5-4-8-29-26;1-33-18-19(16-31-33)26-17-30-24-8-7-20(14-25(24)32-26)34(11-4-6-27-28-9-5-10-29-27)21-12-22(35-2)15-23(13-21)36-3;1-15(2)28-8-9-33(25-23(26)21(34-4)11-22(35-5)24(25)27)17-6-7-18-19(10-17)31-20(13-29-18)16-12-30-32(3)14-16/h7-10,12-18H,11H2,1-4H3;4-16,32H,17H2,1-3H3;4-10,12-18H,11H2,1-3H3;6-7,10-15,28H,8-9H2,1-5H3/b;;6-4-
• InChIKey: BQXIHWTWUURVAE-WYSZKYFXSA-N
• XLogP: 18.23
• TPSA: 379.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 36
• Rotatable Bonds: 31
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1989.20
LogP ≤ 5	18.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-(2,6-difluoro-3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[(Z)-3-pyrimidin-2-ylprop-2-enyl]quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(1H-pyrrolo[3,2-b]pyridin-2-ylmethyl)quinoxalin-6-amine;methyl 2-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]pyrimidine-4-carboxylate?

The IUPAC name of N'-(2,6-difluoro-3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[(Z)-3-pyrimidin-2-ylprop-2-enyl]quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(1H-pyrrolo[3,2-b]pyridin-2-ylmethyl)quinoxalin-6-amine;methyl 2-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]pyrimidine-4-carboxylate (CID 157434312) is N'-(2,6-difluoro-3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[(Z)-3-pyrimidin-2-ylprop-2-enyl]quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(1H-pyrrolo[3,2-b]pyridin-2-ylmethyl)quinoxalin-6-amine;methyl 2-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]pyrimidine-4-carboxylate.

What is the SMILES notation for N'-(2,6-difluoro-3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[(Z)-3-pyrimidin-2-ylprop-2-enyl]quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(1H-pyrrolo[3,2-b]pyridin-2-ylmethyl)quinoxalin-6-amine;methyl 2-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]pyrimidine-4-carboxylate?

The canonical SMILES for N'-(2,6-difluoro-3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[(Z)-3-pyrimidin-2-ylprop-2-enyl]quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(1H-pyrrolo[3,2-b]pyridin-2-ylmethyl)quinoxalin-6-amine;methyl 2-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]pyrimidine-4-carboxylate is COC(=O)c1ccnc(C#CCN(c2cc(OC)cc(OC)c2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)n1.COc1cc(OC)c(F)c(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1F.COc1cc(OC)cc(N(C/C=C\c2ncccn2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.COc1cc(OC)cc(N(Cc2cc3ncccc3[nH]2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.

What is the InChIKey of N'-(2,6-difluoro-3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[(Z)-3-pyrimidin-2-ylprop-2-enyl]quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(1H-pyrrolo[3,2-b]pyridin-2-ylmethyl)quinoxalin-6-amine;methyl 2-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]pyrimidine-4-carboxylate?

The InChIKey is BQXIHWTWUURVAE-WYSZKYFXSA-N. The full InChI is InChI=1S/C29H25N7O4.C28H25N7O2.C27H25N7O2.C25H28F2N6O2/c1-35-18-19(16-32-35)27-17-31-24-8-7-20(14-26(24)33-27)36(21-12-22(38-2)15-23(13-21)39-3)11-5-6-28-30-10-9-25(34-28)29(37)40-4;1-34-16-18(14-31-34)28-15-30-24-7-6-20(12-27(24)33-28)35(21-10-22(36-2)13-23(11-21)37-3)17-19-9-26-25(32-19)5-4-8-29-26;1-33-18-19(16-31-33)26-17-30-24-8-7-20(14-25(24)32-26)34(11-4-6-27-28-9-5-10-29-27)21-12-22(35-2)15-23(13-21)36-3;1-15(2)28-8-9-33(25-23(26)21(34-4)11-22(35-5)24(25)27)17-6-7-18-19(10-17)31-20(13-29-18)16-12-30-32(3)14-16/h7-10,12-18H,11H2,1-4H3;4-16,32H,17H2,1-3H3;4-10,12-18H,11H2,1-3H3;6-7,10-15,28H,8-9H2,1-5H3/b;;6-4-;.

What are the key properties of N'-(2,6-difluoro-3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[(Z)-3-pyrimidin-2-ylprop-2-enyl]quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(1H-pyrrolo[3,2-b]pyridin-2-ylmethyl)quinoxalin-6-amine;methyl 2-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]pyrimidine-4-carboxylate?

N'-(2,6-difluoro-3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[(Z)-3-pyrimidin-2-ylprop-2-enyl]quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(1H-pyrrolo[3,2-b]pyridin-2-ylmethyl)quinoxalin-6-amine;methyl 2-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]pyrimidine-4-carboxylate has a molecular weight of 1989.20 g/mol, XLogP of 18.23, 31 rotatable bonds, 2 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2,6-difluoro-3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[(Z)-3-pyrimidin-2-ylprop-2-enyl]quinoxalin-6-amine;N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(1H-pyrrolo[3,2-b]pyridin-2-ylmethyl)quinoxalin-6-amine;methyl 2-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]pyrimidine-4-carboxylate is sourced from PubChem (CID 157434312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).