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

C51H55F2N9O7 — CID 139534569

About N-[3-[6-[4-[3-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]ethylamino]propoxymethyl]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-[3-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]ethylamino]propoxymethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide (PubChem CID 139534569) has the molecular formula C51H55F2N9O7 and a molecular weight of 944.05 g/mol. Its IUPAC name is N-[3-[6-[4-[3-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]ethylamino]propoxymethyl]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-[3-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]ethylamino]propoxymethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide
• PubChem CID: 139534569
• Molecular Formula: C51H55F2N9O7
• Molecular Weight: 944.05 g/mol
• Exact Mass: 943.42
• IUPAC Name: N-[3-[6-[4-[3-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]ethylamino]propoxymethyl]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)N2CCN(CCNCCCOCc3ccc(-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/C51H55F2N9O7/c1-31-38(26-36(52)27-41(31)58-48(64)37-12-11-35(25-40(37)53)51(2,3)67)46-39-28-42(57-47(39)56-30-55-46)33-8-6-32(7-9-33)29-69-23-5-15-54-16-18-60-19-21-61(22-20-60)49(65)34-10-13-44(68-4)43(24-34)62-17-14-45(63)59-50(62)66/h6-13,24-28,30,54,67H,5,14-23,29H2,1-4H3,(H,58,64)(H,55,56,57)(H,59,63,66)
• InChIKey: OMRZWSZKOXXINT-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 194.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	944.05
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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-[3-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]ethylamino]propoxymethyl]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-[3-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]ethylamino]propoxymethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide (CID 139534569) is N-[3-[6-[4-[3-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]ethylamino]propoxymethyl]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-[3-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]ethylamino]propoxymethyl]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-[3-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]ethylamino]propoxymethyl]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)N2CCN(CCNCCCOCc3ccc(-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-[3-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]ethylamino]propoxymethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide?

The InChIKey is OMRZWSZKOXXINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H55F2N9O7/c1-31-38(26-36(52)27-41(31)58-48(64)37-12-11-35(25-40(37)53)51(2,3)67)46-39-28-42(57-47(39)56-30-55-46)33-8-6-32(7-9-33)29-69-23-5-15-54-16-18-60-19-21-61(22-20-60)49(65)34-10-13-44(68-4)43(24-34)62-17-14-45(63)59-50(62)66/h6-13,24-28,30,54,67H,5,14-23,29H2,1-4H3,(H,58,64)(H,55,56,57)(H,59,63,66).

What are the key properties of N-[3-[6-[4-[3-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]ethylamino]propoxymethyl]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-[3-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]ethylamino]propoxymethyl]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 944.05 g/mol, XLogP of 6.77, 17 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-[4-[3-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]ethylamino]propoxymethyl]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 139534569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).