(E)-1-[4-(3-bromo-4-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one;(E)-1-[4-(4-bromo-3-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one;(E)-1-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one;(E)-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one;(E)-1-[4-(3,4-dichloroanilino)pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one;(E)-1-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one

C135H115Br2Cl7FN27O8 — CID 161372132

About (E)-1-[4-(3-bromo-4-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one;(E)-1-[4-(4-bromo-3-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one;(E)-1-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one;(E)-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one;(E)-1-[4-(3,4-dichloroanilino)pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one;(E)-1-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one

(E)-1-[4-(3-bromo-4-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one;(E)-1-[4-(4-bromo-3-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one;(E)-1-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one;(E)-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one;(E)-1-[4-(3,4-dichloroanilino)pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one;(E)-1-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one (PubChem CID 161372132) has the molecular formula C135H115Br2Cl7FN27O8 and a molecular weight of 2670.56 g/mol. Its IUPAC name is (E)-1-[4-(3-bromo-4-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one;(E)-1-[4-(4-bromo-3-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one;(E)-1-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one;(E)-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one;(E)-1-[4-(3,4-dichloroanilino)pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one;(E)-1-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one.

Molecular Properties

• Compound Name: (E)-1-[4-(3-bromo-4-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one;(E)-1-[4-(4-bromo-3-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one;(E)-1-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one;(E)-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one;(E)-1-[4-(3,4-dichloroanilino)pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one;(E)-1-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one
• PubChem CID: 161372132
• Molecular Formula: C135H115Br2Cl7FN27O8
• Molecular Weight: 2670.56 g/mol
• Exact Mass: 2663.56
• IUPAC Name: (E)-1-[4-(3-bromo-4-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one;(E)-1-[4-(4-bromo-3-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one;(E)-1-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one;(E)-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one;(E)-1-[4-(3,4-dichloroanilino)pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one;(E)-1-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one
• SMILES: CC/C=C/C(=O)Cc1cc2c(Nc3ccc(Br)c(Cl)c3)ncnc2cn1.CC/C=C/C(=O)Cc1cc2c(Nc3ccc(Cl)c(Br)c3)ncnc2cn1.CC/C=C/C(=O)Cc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cn1.CC/C=C/C(=O)Cc1cc2c(Nc3ccc(OCc4cccc(Cl)c4)c(Cl)c3)ncnc2cn1.CC/C=C/C(=O)Cc1cc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)ncnc2cn1.CC/C=C/C(=O)Cc1cc2c(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)ncnc2cn1
• InChI: InChI=1S/C27H23FN6O.C26H22Cl2N4O2.C25H22ClN5O2.2C19H16BrClN4O.C19H16Cl2N4O/c1-2-3-7-23(35)12-22-13-24-25(15-29-22)30-17-31-27(24)33-21-8-9-26-19(11-21)14-32-34(26)16-18-5-4-6-20(28)10-18;1-2-3-7-21(33)11-20-12-22-24(14-29-20)30-16-31-26(22)32-19-8-9-25(23(28)13-19)34-15-17-5-4-6-18(27)10-17;1-2-3-7-20(32)11-19-12-21-23(14-28-19)29-16-30-25(21)31-17-8-9-24(22(26)13-17)33-15-18-6-4-5-10-27-18;1-2-3-4-14(26)7-13-8-15-18(10-22-13)23-11-24-19(15)25-12-5-6-17(21)16(20)9-12;2*1-2-3-4-14(26)7-13-8-15-18(10-22-13)23-11-24-19(15)25-12-5-6-16(20)17(21)9-12/h3-11,13-15,17H,2,12,16H2,1H3,(H,30,31,33);3-10,12-14,16H,2,11,15H2,1H3,(H,30,31,32);3-10,12-14,16H,2,11,15H2,1H3,(H,29,30,31);3*3-6,8-11H,2,7H2,1H3,(H,23,24,25)/b3*7-3+;3*4-3+
• InChIKey: VQPDXZAIARLUOT-CRDZGQLASA-N
• XLogP: 33.27
• TPSA: 455.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 35
• Rotatable Bonds: 44
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2670.56
LogP ≤ 5	33.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(3-bromo-4-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one;(E)-1-[4-(4-bromo-3-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one;(E)-1-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one;(E)-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one;(E)-1-[4-(3,4-dichloroanilino)pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one;(E)-1-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one?

The IUPAC name of (E)-1-[4-(3-bromo-4-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one;(E)-1-[4-(4-bromo-3-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one;(E)-1-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one;(E)-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one;(E)-1-[4-(3,4-dichloroanilino)pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one;(E)-1-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one (CID 161372132) is (E)-1-[4-(3-bromo-4-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one;(E)-1-[4-(4-bromo-3-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one;(E)-1-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one;(E)-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one;(E)-1-[4-(3,4-dichloroanilino)pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one;(E)-1-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one.

What is the SMILES notation for (E)-1-[4-(3-bromo-4-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one;(E)-1-[4-(4-bromo-3-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one;(E)-1-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one;(E)-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one;(E)-1-[4-(3,4-dichloroanilino)pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one;(E)-1-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one?

The canonical SMILES for (E)-1-[4-(3-bromo-4-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one;(E)-1-[4-(4-bromo-3-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one;(E)-1-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one;(E)-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one;(E)-1-[4-(3,4-dichloroanilino)pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one;(E)-1-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one is CC/C=C/C(=O)Cc1cc2c(Nc3ccc(Br)c(Cl)c3)ncnc2cn1.CC/C=C/C(=O)Cc1cc2c(Nc3ccc(Cl)c(Br)c3)ncnc2cn1.CC/C=C/C(=O)Cc1cc2c(Nc3ccc(Cl)c(Cl)c3)ncnc2cn1.CC/C=C/C(=O)Cc1cc2c(Nc3ccc(OCc4cccc(Cl)c4)c(Cl)c3)ncnc2cn1.CC/C=C/C(=O)Cc1cc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)ncnc2cn1.CC/C=C/C(=O)Cc1cc2c(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)ncnc2cn1.

What is the InChIKey of (E)-1-[4-(3-bromo-4-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one;(E)-1-[4-(4-bromo-3-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one;(E)-1-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one;(E)-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one;(E)-1-[4-(3,4-dichloroanilino)pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one;(E)-1-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one?

The InChIKey is VQPDXZAIARLUOT-CRDZGQLASA-N. The full InChI is InChI=1S/C27H23FN6O.C26H22Cl2N4O2.C25H22ClN5O2.2C19H16BrClN4O.C19H16Cl2N4O/c1-2-3-7-23(35)12-22-13-24-25(15-29-22)30-17-31-27(24)33-21-8-9-26-19(11-21)14-32-34(26)16-18-5-4-6-20(28)10-18;1-2-3-7-21(33)11-20-12-22-24(14-29-20)30-16-31-26(22)32-19-8-9-25(23(28)13-19)34-15-17-5-4-6-18(27)10-17;1-2-3-7-20(32)11-19-12-21-23(14-28-19)29-16-30-25(21)31-17-8-9-24(22(26)13-17)33-15-18-6-4-5-10-27-18;1-2-3-4-14(26)7-13-8-15-18(10-22-13)23-11-24-19(15)25-12-5-6-17(21)16(20)9-12;2*1-2-3-4-14(26)7-13-8-15-18(10-22-13)23-11-24-19(15)25-12-5-6-16(20)17(21)9-12/h3-11,13-15,17H,2,12,16H2,1H3,(H,30,31,33);3-10,12-14,16H,2,11,15H2,1H3,(H,30,31,32);3-10,12-14,16H,2,11,15H2,1H3,(H,29,30,31);3*3-6,8-11H,2,7H2,1H3,(H,23,24,25)/b3*7-3+;3*4-3+.

What are the key properties of (E)-1-[4-(3-bromo-4-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one;(E)-1-[4-(4-bromo-3-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one;(E)-1-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one;(E)-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one;(E)-1-[4-(3,4-dichloroanilino)pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one;(E)-1-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one?

(E)-1-[4-(3-bromo-4-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one;(E)-1-[4-(4-bromo-3-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one;(E)-1-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one;(E)-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one;(E)-1-[4-(3,4-dichloroanilino)pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one;(E)-1-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one has a molecular weight of 2670.56 g/mol, XLogP of 33.27, 44 rotatable bonds, 6 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-(3-bromo-4-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one;(E)-1-[4-(4-bromo-3-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one;(E)-1-[4-[3-chloro-4-[(3-chlorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one;(E)-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one;(E)-1-[4-(3,4-dichloroanilino)pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one;(E)-1-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]hex-3-en-2-one is sourced from PubChem (CID 161372132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).