(2S)-3-(N-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-3,5-dimethoxyanilino)-1,1,1-trifluoropropan-2-ol;3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-N-methoxy-N-methylpropanamide;N-(3,5-dimethoxyphenyl)-N-[3-(4-ethoxypyrimidin-2-yl)prop-2-ynyl]-7-(1-methylpyrazol-4-yl)naphthalen-2-amine;N-(3,5-dimethoxyphenyl)-N-[(Z)-3-(3-methoxy-2-pyridinyl)prop-2-enyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine

C110H112F3N23O13 — CID 157053166

About (2S)-3-(N-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-3,5-dimethoxyanilino)-1,1,1-trifluoropropan-2-ol;3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-N-methoxy-N-methylpropanamide;N-(3,5-dimethoxyphenyl)-N-[3-(4-ethoxypyrimidin-2-yl)prop-2-ynyl]-7-(1-methylpyrazol-4-yl)naphthalen-2-amine;N-(3,5-dimethoxyphenyl)-N-[(Z)-3-(3-methoxy-2-pyridinyl)prop-2-enyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine

(2S)-3-(N-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-3,5-dimethoxyanilino)-1,1,1-trifluoropropan-2-ol;3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-N-methoxy-N-methylpropanamide;N-(3,5-dimethoxyphenyl)-N-[3-(4-ethoxypyrimidin-2-yl)prop-2-ynyl]-7-(1-methylpyrazol-4-yl)naphthalen-2-amine;N-(3,5-dimethoxyphenyl)-N-[(Z)-3-(3-methoxy-2-pyridinyl)prop-2-enyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine (PubChem CID 157053166) has the molecular formula C110H112F3N23O13 and a molecular weight of 2021.25 g/mol. Its IUPAC name is (2S)-3-(N-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-3,5-dimethoxyanilino)-1,1,1-trifluoropropan-2-ol;3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-N-methoxy-N-methylpropanamide;N-(3,5-dimethoxyphenyl)-N-[3-(4-ethoxypyrimidin-2-yl)prop-2-ynyl]-7-(1-methylpyrazol-4-yl)naphthalen-2-amine;N-(3,5-dimethoxyphenyl)-N-[(Z)-3-(3-methoxy-2-pyridinyl)prop-2-enyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine.

Molecular Properties

• Compound Name: (2S)-3-(N-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-3,5-dimethoxyanilino)-1,1,1-trifluoropropan-2-ol;3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-N-methoxy-N-methylpropanamide;N-(3,5-dimethoxyphenyl)-N-[3-(4-ethoxypyrimidin-2-yl)prop-2-ynyl]-7-(1-methylpyrazol-4-yl)naphthalen-2-amine;N-(3,5-dimethoxyphenyl)-N-[(Z)-3-(3-methoxy-2-pyridinyl)prop-2-enyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine
• PubChem CID: 157053166
• Molecular Formula: C110H112F3N23O13
• Molecular Weight: 2021.25 g/mol
• Exact Mass: 2019.88
• IUPAC Name: (2S)-3-(N-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-3,5-dimethoxyanilino)-1,1,1-trifluoropropan-2-ol;3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-N-methoxy-N-methylpropanamide;N-(3,5-dimethoxyphenyl)-N-[3-(4-ethoxypyrimidin-2-yl)prop-2-ynyl]-7-(1-methylpyrazol-4-yl)naphthalen-2-amine;N-(3,5-dimethoxyphenyl)-N-[(Z)-3-(3-methoxy-2-pyridinyl)prop-2-enyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine
• SMILES: CCOc1ccnc(C#CCN(c2cc(OC)cc(OC)c2)c2ccc3ccc(-c4cnn(C)c4)cc3c2)n1.COc1cc(OC)cc(N(C/C=C\c2ncccc2OC)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.COc1cc(OC)cc(N(CCC(=O)N(C)OC)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.COc1cc(OC)cc(N(C[C@H](O)C(F)(F)F)c2ccc3ncc(-c4cnn(CCCN)c4)nc3c2)c1
• InChI: InChI=1S/C31H29N5O3.C29H28N6O3.C25H27F3N6O3.C25H28N6O4/c1-5-39-31-12-13-32-30(34-31)7-6-14-36(27-17-28(37-3)19-29(18-27)38-4)26-11-10-22-8-9-23(15-24(22)16-26)25-20-33-35(2)21-25;1-34-19-20(17-32-34)28-18-31-25-10-9-21(15-27(25)33-28)35(22-13-23(36-2)16-24(14-22)37-3)12-6-7-26-29(38-4)8-5-11-30-26;1-36-19-8-18(9-20(11-19)37-2)34(15-24(35)25(26,27)28)17-4-5-21-22(10-17)32-23(13-30-21)16-12-31-33(14-16)7-3-6-29;1-29-16-17(14-27-29)24-15-26-22-7-6-18(12-23(22)28-24)31(9-8-25(32)30(2)35-5)19-10-20(33-3)13-21(11-19)34-4/h8-13,15-21H,5,14H2,1-4H3;5-11,13-19H,12H2,1-4H3;4-5,8-14,24,35H,3,6-7,15,29H2,1-2H3;6-7,10-16H,8-9H2,1-5H3/b;7-6-;;/t;;24-;/m..0./s1
• InChIKey: AALFZQPJKMFYLM-ZZCOATNFSA-N
• XLogP: 18.45
• TPSA: 368.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 35
• Rotatable Bonds: 36
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2021.25
LogP ≤ 5	18.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(N-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-3,5-dimethoxyanilino)-1,1,1-trifluoropropan-2-ol;3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-N-methoxy-N-methylpropanamide;N-(3,5-dimethoxyphenyl)-N-[3-(4-ethoxypyrimidin-2-yl)prop-2-ynyl]-7-(1-methylpyrazol-4-yl)naphthalen-2-amine;N-(3,5-dimethoxyphenyl)-N-[(Z)-3-(3-methoxy-2-pyridinyl)prop-2-enyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine?

The IUPAC name of (2S)-3-(N-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-3,5-dimethoxyanilino)-1,1,1-trifluoropropan-2-ol;3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-N-methoxy-N-methylpropanamide;N-(3,5-dimethoxyphenyl)-N-[3-(4-ethoxypyrimidin-2-yl)prop-2-ynyl]-7-(1-methylpyrazol-4-yl)naphthalen-2-amine;N-(3,5-dimethoxyphenyl)-N-[(Z)-3-(3-methoxy-2-pyridinyl)prop-2-enyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine (CID 157053166) is (2S)-3-(N-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-3,5-dimethoxyanilino)-1,1,1-trifluoropropan-2-ol;3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-N-methoxy-N-methylpropanamide;N-(3,5-dimethoxyphenyl)-N-[3-(4-ethoxypyrimidin-2-yl)prop-2-ynyl]-7-(1-methylpyrazol-4-yl)naphthalen-2-amine;N-(3,5-dimethoxyphenyl)-N-[(Z)-3-(3-methoxy-2-pyridinyl)prop-2-enyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine.

What is the SMILES notation for (2S)-3-(N-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-3,5-dimethoxyanilino)-1,1,1-trifluoropropan-2-ol;3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-N-methoxy-N-methylpropanamide;N-(3,5-dimethoxyphenyl)-N-[3-(4-ethoxypyrimidin-2-yl)prop-2-ynyl]-7-(1-methylpyrazol-4-yl)naphthalen-2-amine;N-(3,5-dimethoxyphenyl)-N-[(Z)-3-(3-methoxy-2-pyridinyl)prop-2-enyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine?

The canonical SMILES for (2S)-3-(N-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-3,5-dimethoxyanilino)-1,1,1-trifluoropropan-2-ol;3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-N-methoxy-N-methylpropanamide;N-(3,5-dimethoxyphenyl)-N-[3-(4-ethoxypyrimidin-2-yl)prop-2-ynyl]-7-(1-methylpyrazol-4-yl)naphthalen-2-amine;N-(3,5-dimethoxyphenyl)-N-[(Z)-3-(3-methoxy-2-pyridinyl)prop-2-enyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine is CCOc1ccnc(C#CCN(c2cc(OC)cc(OC)c2)c2ccc3ccc(-c4cnn(C)c4)cc3c2)n1.COc1cc(OC)cc(N(C/C=C\c2ncccc2OC)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.COc1cc(OC)cc(N(CCC(=O)N(C)OC)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.COc1cc(OC)cc(N(C[C@H](O)C(F)(F)F)c2ccc3ncc(-c4cnn(CCCN)c4)nc3c2)c1.

What is the InChIKey of (2S)-3-(N-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-3,5-dimethoxyanilino)-1,1,1-trifluoropropan-2-ol;3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-N-methoxy-N-methylpropanamide;N-(3,5-dimethoxyphenyl)-N-[3-(4-ethoxypyrimidin-2-yl)prop-2-ynyl]-7-(1-methylpyrazol-4-yl)naphthalen-2-amine;N-(3,5-dimethoxyphenyl)-N-[(Z)-3-(3-methoxy-2-pyridinyl)prop-2-enyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine?

The InChIKey is AALFZQPJKMFYLM-ZZCOATNFSA-N. The full InChI is InChI=1S/C31H29N5O3.C29H28N6O3.C25H27F3N6O3.C25H28N6O4/c1-5-39-31-12-13-32-30(34-31)7-6-14-36(27-17-28(37-3)19-29(18-27)38-4)26-11-10-22-8-9-23(15-24(22)16-26)25-20-33-35(2)21-25;1-34-19-20(17-32-34)28-18-31-25-10-9-21(15-27(25)33-28)35(22-13-23(36-2)16-24(14-22)37-3)12-6-7-26-29(38-4)8-5-11-30-26;1-36-19-8-18(9-20(11-19)37-2)34(15-24(35)25(26,27)28)17-4-5-21-22(10-17)32-23(13-30-21)16-12-31-33(14-16)7-3-6-29;1-29-16-17(14-27-29)24-15-26-22-7-6-18(12-23(22)28-24)31(9-8-25(32)30(2)35-5)19-10-20(33-3)13-21(11-19)34-4/h8-13,15-21H,5,14H2,1-4H3;5-11,13-19H,12H2,1-4H3;4-5,8-14,24,35H,3,6-7,15,29H2,1-2H3;6-7,10-16H,8-9H2,1-5H3/b;7-6-;;/t;;24-;/m..0./s1.

What are the key properties of (2S)-3-(N-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-3,5-dimethoxyanilino)-1,1,1-trifluoropropan-2-ol;3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-N-methoxy-N-methylpropanamide;N-(3,5-dimethoxyphenyl)-N-[3-(4-ethoxypyrimidin-2-yl)prop-2-ynyl]-7-(1-methylpyrazol-4-yl)naphthalen-2-amine;N-(3,5-dimethoxyphenyl)-N-[(Z)-3-(3-methoxy-2-pyridinyl)prop-2-enyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine?

(2S)-3-(N-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-3,5-dimethoxyanilino)-1,1,1-trifluoropropan-2-ol;3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-N-methoxy-N-methylpropanamide;N-(3,5-dimethoxyphenyl)-N-[3-(4-ethoxypyrimidin-2-yl)prop-2-ynyl]-7-(1-methylpyrazol-4-yl)naphthalen-2-amine;N-(3,5-dimethoxyphenyl)-N-[(Z)-3-(3-methoxy-2-pyridinyl)prop-2-enyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine has a molecular weight of 2021.25 g/mol, XLogP of 18.45, 36 rotatable bonds, 2 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(N-[3-[1-(3-aminopropyl)pyrazol-4-yl]quinoxalin-6-yl]-3,5-dimethoxyanilino)-1,1,1-trifluoropropan-2-ol;3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)-N-methoxy-N-methylpropanamide;N-(3,5-dimethoxyphenyl)-N-[3-(4-ethoxypyrimidin-2-yl)prop-2-ynyl]-7-(1-methylpyrazol-4-yl)naphthalen-2-amine;N-(3,5-dimethoxyphenyl)-N-[(Z)-3-(3-methoxy-2-pyridinyl)prop-2-enyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine is sourced from PubChem (CID 157053166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).