(2S)-2-[[6-acetyl-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[(5-fluoro-2-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[(6-fluoro-2-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-(4-isocyanophenoxy)phenyl]pyrimidin-4-yl]amino]propanamide;2-[2-(4-fluorophenoxy)-4-pyridinyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide

C123H109Cl2F4N29O18 — CID 157200877

About (2S)-2-[[6-acetyl-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[(5-fluoro-2-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[(6-fluoro-2-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-(4-isocyanophenoxy)phenyl]pyrimidin-4-yl]amino]propanamide;2-[2-(4-fluorophenoxy)-4-pyridinyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide

(2S)-2-[[6-acetyl-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[(5-fluoro-2-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[(6-fluoro-2-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-(4-isocyanophenoxy)phenyl]pyrimidin-4-yl]amino]propanamide;2-[2-(4-fluorophenoxy)-4-pyridinyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide (PubChem CID 157200877) has the molecular formula C123H109Cl2F4N29O18 and a molecular weight of 2428.31 g/mol. Its IUPAC name is (2S)-2-[[6-acetyl-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[(5-fluoro-2-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[(6-fluoro-2-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-(4-isocyanophenoxy)phenyl]pyrimidin-4-yl]amino]propanamide;2-[2-(4-fluorophenoxy)-4-pyridinyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: (2S)-2-[[6-acetyl-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[(5-fluoro-2-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[(6-fluoro-2-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-(4-isocyanophenoxy)phenyl]pyrimidin-4-yl]amino]propanamide;2-[2-(4-fluorophenoxy)-4-pyridinyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide
• PubChem CID: 157200877
• Molecular Formula: C123H109Cl2F4N29O18
• Molecular Weight: 2428.31 g/mol
• Exact Mass: 2425.78
• IUPAC Name: (2S)-2-[[6-acetyl-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[(5-fluoro-2-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[(6-fluoro-2-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-(4-isocyanophenoxy)phenyl]pyrimidin-4-yl]amino]propanamide;2-[2-(4-fluorophenoxy)-4-pyridinyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide
• SMILES: CC(=O)[C@H](C)Nc1cc(C(N)=O)nc(-c2ccnc(Oc3ccc(F)cc3)c2)n1.CC(=O)c1cc(N[C@@H](C)C(N)=O)nc(-c2ccc(Oc3ccc(Cl)cc3F)cc2)n1.CC(=O)c1cc(N[C@@H](C)C(N)=O)nc(-c2ccc(Oc3ccc(Cl)cn3)cc2)n1.CC(=O)c1cc(N[C@@H](C)C(N)=O)nc(-c2ccc(Oc3ccc(F)cn3)cc2)n1.CC(=O)c1cc(N[C@@H](C)C(N)=O)nc(-c2ccc(Oc3cccc(F)n3)cc2)n1.[C-]#[N+]c1ccc(Oc2ccc(-c3nc(N[C@@H](C)C(N)=O)cc(C(C)=O)n3)cc2)cc1
• InChI: InChI=1S/C22H19N5O3.C21H18ClFN4O3.C20H18ClN5O3.3C20H18FN5O3/c1-13(21(23)29)25-20-12-19(14(2)28)26-22(27-20)15-4-8-17(9-5-15)30-18-10-6-16(24-3)7-11-18;1-11(20(24)29)25-19-10-17(12(2)28)26-21(27-19)13-3-6-15(7-4-13)30-18-8-5-14(22)9-16(18)23;2*1-11(19(22)28)24-17-9-16(12(2)27)25-20(26-17)13-3-6-15(7-4-13)29-18-8-5-14(21)10-23-18;1-11(12(2)27)24-17-10-16(19(22)28)25-20(26-17)13-7-8-23-18(9-13)29-15-5-3-14(21)4-6-15;1-11(19(22)28)23-17-10-15(12(2)27)24-20(26-17)13-6-8-14(9-7-13)29-18-5-3-4-16(21)25-18/h4-13H,1-2H3,(H2,23,29)(H,25,26,27);3-11H,1-2H3,(H2,24,29)(H,25,26,27);3*3-11H,1-2H3,(H2,22,28)(H,24,25,26);3-11H,1-2H3,(H2,22,28)(H,23,24,26)/t13-;5*11-/m000000/s1
• InChIKey: AQTXYHUYBXEYBY-KXGGTBLZSA-N
• XLogP: 20.54
• TPSA: 699.12 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 40
• Rotatable Bonds: 42
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2428.31
LogP ≤ 5	20.54
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-acetyl-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[(5-fluoro-2-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[(6-fluoro-2-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-(4-isocyanophenoxy)phenyl]pyrimidin-4-yl]amino]propanamide;2-[2-(4-fluorophenoxy)-4-pyridinyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide?

The IUPAC name of (2S)-2-[[6-acetyl-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[(5-fluoro-2-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[(6-fluoro-2-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-(4-isocyanophenoxy)phenyl]pyrimidin-4-yl]amino]propanamide;2-[2-(4-fluorophenoxy)-4-pyridinyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide (CID 157200877) is (2S)-2-[[6-acetyl-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[(5-fluoro-2-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[(6-fluoro-2-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-(4-isocyanophenoxy)phenyl]pyrimidin-4-yl]amino]propanamide;2-[2-(4-fluorophenoxy)-4-pyridinyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide.

What is the SMILES notation for (2S)-2-[[6-acetyl-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[(5-fluoro-2-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[(6-fluoro-2-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-(4-isocyanophenoxy)phenyl]pyrimidin-4-yl]amino]propanamide;2-[2-(4-fluorophenoxy)-4-pyridinyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide?

The canonical SMILES for (2S)-2-[[6-acetyl-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[(5-fluoro-2-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[(6-fluoro-2-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-(4-isocyanophenoxy)phenyl]pyrimidin-4-yl]amino]propanamide;2-[2-(4-fluorophenoxy)-4-pyridinyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide is CC(=O)[C@H](C)Nc1cc(C(N)=O)nc(-c2ccnc(Oc3ccc(F)cc3)c2)n1.CC(=O)c1cc(N[C@@H](C)C(N)=O)nc(-c2ccc(Oc3ccc(Cl)cc3F)cc2)n1.CC(=O)c1cc(N[C@@H](C)C(N)=O)nc(-c2ccc(Oc3ccc(Cl)cn3)cc2)n1.CC(=O)c1cc(N[C@@H](C)C(N)=O)nc(-c2ccc(Oc3ccc(F)cn3)cc2)n1.CC(=O)c1cc(N[C@@H](C)C(N)=O)nc(-c2ccc(Oc3cccc(F)n3)cc2)n1.[C-]#[N+]c1ccc(Oc2ccc(-c3nc(N[C@@H](C)C(N)=O)cc(C(C)=O)n3)cc2)cc1.

What is the InChIKey of (2S)-2-[[6-acetyl-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[(5-fluoro-2-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[(6-fluoro-2-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-(4-isocyanophenoxy)phenyl]pyrimidin-4-yl]amino]propanamide;2-[2-(4-fluorophenoxy)-4-pyridinyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide?

The InChIKey is AQTXYHUYBXEYBY-KXGGTBLZSA-N. The full InChI is InChI=1S/C22H19N5O3.C21H18ClFN4O3.C20H18ClN5O3.3C20H18FN5O3/c1-13(21(23)29)25-20-12-19(14(2)28)26-22(27-20)15-4-8-17(9-5-15)30-18-10-6-16(24-3)7-11-18;1-11(20(24)29)25-19-10-17(12(2)28)26-21(27-19)13-3-6-15(7-4-13)30-18-8-5-14(22)9-16(18)23;2*1-11(19(22)28)24-17-9-16(12(2)27)25-20(26-17)13-3-6-15(7-4-13)29-18-8-5-14(21)10-23-18;1-11(12(2)27)24-17-10-16(19(22)28)25-20(26-17)13-7-8-23-18(9-13)29-15-5-3-14(21)4-6-15;1-11(19(22)28)23-17-10-15(12(2)27)24-20(26-17)13-6-8-14(9-7-13)29-18-5-3-4-16(21)25-18/h4-13H,1-2H3,(H2,23,29)(H,25,26,27);3-11H,1-2H3,(H2,24,29)(H,25,26,27);3*3-11H,1-2H3,(H2,22,28)(H,24,25,26);3-11H,1-2H3,(H2,22,28)(H,23,24,26)/t13-;5*11-/m000000/s1.

What are the key properties of (2S)-2-[[6-acetyl-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[(5-fluoro-2-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[(6-fluoro-2-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-(4-isocyanophenoxy)phenyl]pyrimidin-4-yl]amino]propanamide;2-[2-(4-fluorophenoxy)-4-pyridinyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide?

(2S)-2-[[6-acetyl-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[(5-fluoro-2-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[(6-fluoro-2-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-(4-isocyanophenoxy)phenyl]pyrimidin-4-yl]amino]propanamide;2-[2-(4-fluorophenoxy)-4-pyridinyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide has a molecular weight of 2428.31 g/mol, XLogP of 20.54, 42 rotatable bonds, 12 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[6-acetyl-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[(5-fluoro-2-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-[(6-fluoro-2-pyridinyl)oxy]phenyl]pyrimidin-4-yl]amino]propanamide;(2S)-2-[[6-acetyl-2-[4-(4-isocyanophenoxy)phenyl]pyrimidin-4-yl]amino]propanamide;2-[2-(4-fluorophenoxy)-4-pyridinyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide is sourced from PubChem (CID 157200877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).