4-[4-[3-[5-[7-(2-amino-6-fluorophenyl)-6-chloro-4-[4-[3-[5-[6-chloro-4-[4-[(E)-3-[3-[6-chloro-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-2-pyridinyl]but-2-enoyl]-3,5-dimethylpiperazin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-3-pyridinyl]prop-2-enoyl]-3,5-dimethylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-3-pyridinyl]prop-2-enoyl]-3,5-dimethylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one

C122H119Cl3F5N25O9 — CID 138462383

About 4-[4-[3-[5-[7-(2-amino-6-fluorophenyl)-6-chloro-4-[4-[3-[5-[6-chloro-4-[4-[(E)-3-[3-[6-chloro-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-2-pyridinyl]but-2-enoyl]-3,5-dimethylpiperazin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-3-pyridinyl]prop-2-enoyl]-3,5-dimethylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-3-pyridinyl]prop-2-enoyl]-3,5-dimethylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one

4-[4-[3-[5-[7-(2-amino-6-fluorophenyl)-6-chloro-4-[4-[3-[5-[6-chloro-4-[4-[(E)-3-[3-[6-chloro-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-2-pyridinyl]but-2-enoyl]-3,5-dimethylpiperazin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-3-pyridinyl]prop-2-enoyl]-3,5-dimethylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-3-pyridinyl]prop-2-enoyl]-3,5-dimethylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 138462383) has the molecular formula C122H119Cl3F5N25O9 and a molecular weight of 2280.81 g/mol. Its IUPAC name is 4-[4-[3-[5-[7-(2-amino-6-fluorophenyl)-6-chloro-4-[4-[3-[5-[6-chloro-4-[4-[(E)-3-[3-[6-chloro-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-2-pyridinyl]but-2-enoyl]-3,5-dimethylpiperazin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-3-pyridinyl]prop-2-enoyl]-3,5-dimethylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-3-pyridinyl]prop-2-enoyl]-3,5-dimethylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-[4-[3-[5-[7-(2-amino-6-fluorophenyl)-6-chloro-4-[4-[3-[5-[6-chloro-4-[4-[(E)-3-[3-[6-chloro-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-2-pyridinyl]but-2-enoyl]-3,5-dimethylpiperazin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-3-pyridinyl]prop-2-enoyl]-3,5-dimethylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-3-pyridinyl]prop-2-enoyl]-3,5-dimethylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 138462383
• Molecular Formula: C122H119Cl3F5N25O9
• Molecular Weight: 2280.81 g/mol
• Exact Mass: 2277.86
• IUPAC Name: 4-[4-[3-[5-[7-(2-amino-6-fluorophenyl)-6-chloro-4-[4-[3-[5-[6-chloro-4-[4-[(E)-3-[3-[6-chloro-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-2-pyridinyl]but-2-enoyl]-3,5-dimethylpiperazin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-3-pyridinyl]prop-2-enoyl]-3,5-dimethylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-3-pyridinyl]prop-2-enoyl]-3,5-dimethylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1C(C)CN(c2nc(=O)n(-c3c(C)ccnc3/C(C)=C/C(=O)N3C(C)CN(c4nc(=O)n(-c5c(C(C)C)ncc(C=CC(=O)N6C(C)CN(c7nc(=O)n(-c8c(C(C)C)ncc(C=CC(=O)N9C(C)CN(c%10nc(=O)n(-c%11c(C)ccnc%11C(C)C)c%11nc(-c%12ccccc%12F)c(F)cc%10%11)CC9C)c8C)c8nc(-c9c(N)cccc9F)c(Cl)cc78)CC6C)c5C)c5nc(-c6c(O)cccc6F)c(Cl)cc45)CC3C)c3nc(-c4ccccc4F)c(Cl)cc23)CC1C
• InChI: InChI=1S/C122H119Cl3F5N25O9/c1-21-93(157)148-65(11)51-144(52-66(148)12)111-79-45-83(123)103(77-28-22-24-30-86(77)126)136-115(79)153(120(162)140-111)108-63(9)41-43-133-102(108)64(10)44-96(160)151-71(17)57-146(58-72(151)18)113-81-47-85(125)106(98-89(129)33-27-35-92(98)156)139-117(81)155(122(164)142-113)110-74(20)76(50-135-101(110)61(6)7)37-38-94(158)149-67(13)53-145(54-68(149)14)112-80-46-84(124)105(97-88(128)32-26-34-91(97)131)138-116(80)154(121(163)141-112)109-73(19)75(49-134-100(109)60(4)5)36-39-95(159)150-69(15)55-147(56-70(150)16)114-82-48-90(130)104(78-29-23-25-31-87(78)127)137-118(82)152(119(161)143-114)107-62(8)40-42-132-99(107)59(2)3/h21-50,59-61,65-72,156H,1,51-58,131H2,2-20H3/b38-37?,39-36?,64-44+
• InChIKey: AJDBZNCHJMHYSG-FESGLUTCSA-N
• XLogP: 20.28
• TPSA: 383.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 30
• Rotatable Bonds: 22
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2280.81
LogP ≤ 5	20.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[5-[7-(2-amino-6-fluorophenyl)-6-chloro-4-[4-[3-[5-[6-chloro-4-[4-[(E)-3-[3-[6-chloro-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-2-pyridinyl]but-2-enoyl]-3,5-dimethylpiperazin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-3-pyridinyl]prop-2-enoyl]-3,5-dimethylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-3-pyridinyl]prop-2-enoyl]-3,5-dimethylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 4-[4-[3-[5-[7-(2-amino-6-fluorophenyl)-6-chloro-4-[4-[3-[5-[6-chloro-4-[4-[(E)-3-[3-[6-chloro-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-2-pyridinyl]but-2-enoyl]-3,5-dimethylpiperazin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-3-pyridinyl]prop-2-enoyl]-3,5-dimethylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-3-pyridinyl]prop-2-enoyl]-3,5-dimethylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (CID 138462383) is 4-[4-[3-[5-[7-(2-amino-6-fluorophenyl)-6-chloro-4-[4-[3-[5-[6-chloro-4-[4-[(E)-3-[3-[6-chloro-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-2-pyridinyl]but-2-enoyl]-3,5-dimethylpiperazin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-3-pyridinyl]prop-2-enoyl]-3,5-dimethylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-3-pyridinyl]prop-2-enoyl]-3,5-dimethylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 4-[4-[3-[5-[7-(2-amino-6-fluorophenyl)-6-chloro-4-[4-[3-[5-[6-chloro-4-[4-[(E)-3-[3-[6-chloro-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-2-pyridinyl]but-2-enoyl]-3,5-dimethylpiperazin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-3-pyridinyl]prop-2-enoyl]-3,5-dimethylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-3-pyridinyl]prop-2-enoyl]-3,5-dimethylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 4-[4-[3-[5-[7-(2-amino-6-fluorophenyl)-6-chloro-4-[4-[3-[5-[6-chloro-4-[4-[(E)-3-[3-[6-chloro-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-2-pyridinyl]but-2-enoyl]-3,5-dimethylpiperazin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-3-pyridinyl]prop-2-enoyl]-3,5-dimethylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-3-pyridinyl]prop-2-enoyl]-3,5-dimethylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1C(C)CN(c2nc(=O)n(-c3c(C)ccnc3/C(C)=C/C(=O)N3C(C)CN(c4nc(=O)n(-c5c(C(C)C)ncc(C=CC(=O)N6C(C)CN(c7nc(=O)n(-c8c(C(C)C)ncc(C=CC(=O)N9C(C)CN(c%10nc(=O)n(-c%11c(C)ccnc%11C(C)C)c%11nc(-c%12ccccc%12F)c(F)cc%10%11)CC9C)c8C)c8nc(-c9c(N)cccc9F)c(Cl)cc78)CC6C)c5C)c5nc(-c6c(O)cccc6F)c(Cl)cc45)CC3C)c3nc(-c4ccccc4F)c(Cl)cc23)CC1C.

What is the InChIKey of 4-[4-[3-[5-[7-(2-amino-6-fluorophenyl)-6-chloro-4-[4-[3-[5-[6-chloro-4-[4-[(E)-3-[3-[6-chloro-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-2-pyridinyl]but-2-enoyl]-3,5-dimethylpiperazin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-3-pyridinyl]prop-2-enoyl]-3,5-dimethylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-3-pyridinyl]prop-2-enoyl]-3,5-dimethylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?

The InChIKey is AJDBZNCHJMHYSG-FESGLUTCSA-N. The full InChI is InChI=1S/C122H119Cl3F5N25O9/c1-21-93(157)148-65(11)51-144(52-66(148)12)111-79-45-83(123)103(77-28-22-24-30-86(77)126)136-115(79)153(120(162)140-111)108-63(9)41-43-133-102(108)64(10)44-96(160)151-71(17)57-146(58-72(151)18)113-81-47-85(125)106(98-89(129)33-27-35-92(98)156)139-117(81)155(122(164)142-113)110-74(20)76(50-135-101(110)61(6)7)37-38-94(158)149-67(13)53-145(54-68(149)14)112-80-46-84(124)105(97-88(128)32-26-34-91(97)131)138-116(80)154(121(163)141-112)109-73(19)75(49-134-100(109)60(4)5)36-39-95(159)150-69(15)55-147(56-70(150)16)114-82-48-90(130)104(78-29-23-25-31-87(78)127)137-118(82)152(119(161)143-114)107-62(8)40-42-132-99(107)59(2)3/h21-50,59-61,65-72,156H,1,51-58,131H2,2-20H3/b38-37?,39-36?,64-44+.

What are the key properties of 4-[4-[3-[5-[7-(2-amino-6-fluorophenyl)-6-chloro-4-[4-[3-[5-[6-chloro-4-[4-[(E)-3-[3-[6-chloro-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-2-pyridinyl]but-2-enoyl]-3,5-dimethylpiperazin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-3-pyridinyl]prop-2-enoyl]-3,5-dimethylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-3-pyridinyl]prop-2-enoyl]-3,5-dimethylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?

4-[4-[3-[5-[7-(2-amino-6-fluorophenyl)-6-chloro-4-[4-[3-[5-[6-chloro-4-[4-[(E)-3-[3-[6-chloro-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-2-pyridinyl]but-2-enoyl]-3,5-dimethylpiperazin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-3-pyridinyl]prop-2-enoyl]-3,5-dimethylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-3-pyridinyl]prop-2-enoyl]-3,5-dimethylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 2280.81 g/mol, XLogP of 20.28, 22 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[5-[7-(2-amino-6-fluorophenyl)-6-chloro-4-[4-[3-[5-[6-chloro-4-[4-[(E)-3-[3-[6-chloro-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-2-pyridinyl]but-2-enoyl]-3,5-dimethylpiperazin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-3-pyridinyl]prop-2-enoyl]-3,5-dimethylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-3-pyridinyl]prop-2-enoyl]-3,5-dimethylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 138462383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).