1-[3-fluoro-4-[6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenyl]-3-[2-(2-methoxyethoxy)ethyl]urea

C37H43F2N7O5 — CID 167088596

About 1-[3-fluoro-4-[6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenyl]-3-[2-(2-methoxyethoxy)ethyl]urea

1-[3-fluoro-4-[6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenyl]-3-[2-(2-methoxyethoxy)ethyl]urea (PubChem CID 167088596) has the molecular formula C37H43F2N7O5 and a molecular weight of 703.79 g/mol. Its IUPAC name is 1-[3-fluoro-4-[6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenyl]-3-[2-(2-methoxyethoxy)ethyl]urea.

Molecular Properties

• Compound Name: 1-[3-fluoro-4-[6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenyl]-3-[2-(2-methoxyethoxy)ethyl]urea
• PubChem CID: 167088596
• Molecular Formula: C37H43F2N7O5
• Molecular Weight: 703.79 g/mol
• Exact Mass: 703.33
• IUPAC Name: 1-[3-fluoro-4-[6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenyl]-3-[2-(2-methoxyethoxy)ethyl]urea
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)cccc3C(C)C)c3nc(-c4ccc(NC(=O)NCCOCCOC)cc4F)c(F)cc23)C(C)C1
• InChI: InChI=1S/C37H43F2N7O5/c1-7-31(47)44-14-15-45(24(5)21-44)34-28-20-30(39)32(27-12-11-25(19-29(27)38)41-36(48)40-13-16-51-18-17-50-6)42-35(28)46(37(49)43-34)33-23(4)9-8-10-26(33)22(2)3/h7-12,19-20,22,24H,1,13-18,21H2,2-6H3,(H2,40,41,48)
• InChIKey: GCVFZRYGXWEJFL-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 130.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.79
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenyl]-3-[2-(2-methoxyethoxy)ethyl]urea?

The IUPAC name of 1-[3-fluoro-4-[6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenyl]-3-[2-(2-methoxyethoxy)ethyl]urea (CID 167088596) is 1-[3-fluoro-4-[6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenyl]-3-[2-(2-methoxyethoxy)ethyl]urea.

What is the SMILES notation for 1-[3-fluoro-4-[6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenyl]-3-[2-(2-methoxyethoxy)ethyl]urea?

The canonical SMILES for 1-[3-fluoro-4-[6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenyl]-3-[2-(2-methoxyethoxy)ethyl]urea is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)cccc3C(C)C)c3nc(-c4ccc(NC(=O)NCCOCCOC)cc4F)c(F)cc23)C(C)C1.

What is the InChIKey of 1-[3-fluoro-4-[6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenyl]-3-[2-(2-methoxyethoxy)ethyl]urea?

The InChIKey is GCVFZRYGXWEJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43F2N7O5/c1-7-31(47)44-14-15-45(24(5)21-44)34-28-20-30(39)32(27-12-11-25(19-29(27)38)41-36(48)40-13-16-51-18-17-50-6)42-35(28)46(37(49)43-34)33-23(4)9-8-10-26(33)22(2)3/h7-12,19-20,22,24H,1,13-18,21H2,2-6H3,(H2,40,41,48).

What are the key properties of 1-[3-fluoro-4-[6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenyl]-3-[2-(2-methoxyethoxy)ethyl]urea?

1-[3-fluoro-4-[6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenyl]-3-[2-(2-methoxyethoxy)ethyl]urea has a molecular weight of 703.79 g/mol, XLogP of 5.17, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-fluoro-4-[6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenyl]-3-[2-(2-methoxyethoxy)ethyl]urea is sourced from PubChem (CID 167088596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).