N-[3-[6-[4-[[4-[6-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxyphenyl]-6-oxohexyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide

C51H54F2N8O6 — CID 159699871

About N-[3-[6-[4-[[4-[6-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxyphenyl]-6-oxohexyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide

N-[3-[6-[4-[[4-[6-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxyphenyl]-6-oxohexyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide (PubChem CID 159699871) has the molecular formula C51H54F2N8O6 and a molecular weight of 913.04 g/mol. Its IUPAC name is N-[3-[6-[4-[[4-[6-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxyphenyl]-6-oxohexyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide.

Molecular Properties

• Compound Name: N-[3-[6-[4-[[4-[6-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxyphenyl]-6-oxohexyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide
• PubChem CID: 159699871
• Molecular Formula: C51H54F2N8O6
• Molecular Weight: 913.04 g/mol
• Exact Mass: 912.41
• IUPAC Name: N-[3-[6-[4-[[4-[6-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxyphenyl]-6-oxohexyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide
• SMILES: COc1ccc(C(=O)CCCCCN2CCN(Cc3ccc(-c4cc5c(-c6cc(F)cc(NC(=O)c7ccc(C(C)(C)O)cc7F)c6C)ncnc5[nH]4)cc3)CC2)cc1N1CCC(=O)NC1=O
• InChI: InChI=1S/C51H54F2N8O6/c1-31-38(26-36(52)27-41(31)57-49(64)37-15-14-35(25-40(37)53)51(2,3)66)47-39-28-42(56-48(39)55-30-54-47)33-11-9-32(10-12-33)29-60-22-20-59(21-23-60)18-7-5-6-8-44(62)34-13-16-45(67-4)43(24-34)61-19-17-46(63)58-50(61)65/h9-16,24-28,30,66H,5-8,17-23,29H2,1-4H3,(H,57,64)(H,54,55,56)(H,58,63,65)
• InChIKey: MXMGELNPVPIESH-UHFFFAOYSA-N
• XLogP: 8.37
• TPSA: 173.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.04
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-[4-[[4-[6-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxyphenyl]-6-oxohexyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide?

The IUPAC name of N-[3-[6-[4-[[4-[6-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxyphenyl]-6-oxohexyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide (CID 159699871) is N-[3-[6-[4-[[4-[6-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxyphenyl]-6-oxohexyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide.

What is the SMILES notation for N-[3-[6-[4-[[4-[6-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxyphenyl]-6-oxohexyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide?

The canonical SMILES for N-[3-[6-[4-[[4-[6-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxyphenyl]-6-oxohexyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide is COc1ccc(C(=O)CCCCCN2CCN(Cc3ccc(-c4cc5c(-c6cc(F)cc(NC(=O)c7ccc(C(C)(C)O)cc7F)c6C)ncnc5[nH]4)cc3)CC2)cc1N1CCC(=O)NC1=O.

What is the InChIKey of N-[3-[6-[4-[[4-[6-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxyphenyl]-6-oxohexyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide?

The InChIKey is MXMGELNPVPIESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H54F2N8O6/c1-31-38(26-36(52)27-41(31)57-49(64)37-15-14-35(25-40(37)53)51(2,3)66)47-39-28-42(56-48(39)55-30-54-47)33-11-9-32(10-12-33)29-60-22-20-59(21-23-60)18-7-5-6-8-44(62)34-13-16-45(67-4)43(24-34)61-19-17-46(63)58-50(61)65/h9-16,24-28,30,66H,5-8,17-23,29H2,1-4H3,(H,57,64)(H,54,55,56)(H,58,63,65).

What are the key properties of N-[3-[6-[4-[[4-[6-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxyphenyl]-6-oxohexyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide?

N-[3-[6-[4-[[4-[6-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxyphenyl]-6-oxohexyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide has a molecular weight of 913.04 g/mol, XLogP of 8.37, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-[4-[[4-[6-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxyphenyl]-6-oxohexyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide is sourced from PubChem (CID 159699871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).