N-[5-[[4-[4-[5-fluoro-3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl-methylamino]pentyl]-6-methyl-5-(4-methylidene-2-oxo-1,3-diazinan-1-yl)pyridine-3-carboxamide

C48H51F2N9O4 — CID 167692535

About N-[5-[[4-[4-[5-fluoro-3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl-methylamino]pentyl]-6-methyl-5-(4-methylidene-2-oxo-1,3-diazinan-1-yl)pyridine-3-carboxamide

N-[5-[[4-[4-[5-fluoro-3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl-methylamino]pentyl]-6-methyl-5-(4-methylidene-2-oxo-1,3-diazinan-1-yl)pyridine-3-carboxamide (PubChem CID 167692535) has the molecular formula C48H51F2N9O4 and a molecular weight of 855.99 g/mol. Its IUPAC name is N-[5-[[4-[4-[5-fluoro-3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl-methylamino]pentyl]-6-methyl-5-(4-methylidene-2-oxo-1,3-diazinan-1-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[[4-[4-[5-fluoro-3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl-methylamino]pentyl]-6-methyl-5-(4-methylidene-2-oxo-1,3-diazinan-1-yl)pyridine-3-carboxamide
• PubChem CID: 167692535
• Molecular Formula: C48H51F2N9O4
• Molecular Weight: 855.99 g/mol
• Exact Mass: 855.40
• IUPAC Name: N-[5-[[4-[4-[5-fluoro-3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl-methylamino]pentyl]-6-methyl-5-(4-methylidene-2-oxo-1,3-diazinan-1-yl)pyridine-3-carboxamide
• SMILES: C=C1CCN(c2cc(C(=O)NCCCCCN(C)Cc3ccc(-c4cc5c(-c6cc(F)cc(NC(=O)c7ccc(C(C)(C)O)cc7F)c6C)ncnc5[nH]4)cc3)cnc2C)C(=O)N1
• InChI: InChI=1S/C48H51F2N9O4/c1-28-16-19-59(47(62)55-28)42-20-33(25-52-30(42)3)45(60)51-17-8-7-9-18-58(6)26-31-10-12-32(13-11-31)41-24-38-43(53-27-54-44(38)56-41)37-22-35(49)23-40(29(37)2)57-46(61)36-15-14-34(21-39(36)50)48(4,5)63/h10-15,20-25,27,63H,1,7-9,16-19,26H2,2-6H3,(H,51,60)(H,55,62)(H,57,61)(H,53,54,56)
• InChIKey: ZFMGTBUUSHGEPU-UHFFFAOYSA-N
• XLogP: 8.53
• TPSA: 168.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.99
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[4-[5-fluoro-3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl-methylamino]pentyl]-6-methyl-5-(4-methylidene-2-oxo-1,3-diazinan-1-yl)pyridine-3-carboxamide?

The IUPAC name of N-[5-[[4-[4-[5-fluoro-3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl-methylamino]pentyl]-6-methyl-5-(4-methylidene-2-oxo-1,3-diazinan-1-yl)pyridine-3-carboxamide (CID 167692535) is N-[5-[[4-[4-[5-fluoro-3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl-methylamino]pentyl]-6-methyl-5-(4-methylidene-2-oxo-1,3-diazinan-1-yl)pyridine-3-carboxamide.

What is the SMILES notation for N-[5-[[4-[4-[5-fluoro-3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl-methylamino]pentyl]-6-methyl-5-(4-methylidene-2-oxo-1,3-diazinan-1-yl)pyridine-3-carboxamide?

The canonical SMILES for N-[5-[[4-[4-[5-fluoro-3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl-methylamino]pentyl]-6-methyl-5-(4-methylidene-2-oxo-1,3-diazinan-1-yl)pyridine-3-carboxamide is C=C1CCN(c2cc(C(=O)NCCCCCN(C)Cc3ccc(-c4cc5c(-c6cc(F)cc(NC(=O)c7ccc(C(C)(C)O)cc7F)c6C)ncnc5[nH]4)cc3)cnc2C)C(=O)N1.

What is the InChIKey of N-[5-[[4-[4-[5-fluoro-3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl-methylamino]pentyl]-6-methyl-5-(4-methylidene-2-oxo-1,3-diazinan-1-yl)pyridine-3-carboxamide?

The InChIKey is ZFMGTBUUSHGEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H51F2N9O4/c1-28-16-19-59(47(62)55-28)42-20-33(25-52-30(42)3)45(60)51-17-8-7-9-18-58(6)26-31-10-12-32(13-11-31)41-24-38-43(53-27-54-44(38)56-41)37-22-35(49)23-40(29(37)2)57-46(61)36-15-14-34(21-39(36)50)48(4,5)63/h10-15,20-25,27,63H,1,7-9,16-19,26H2,2-6H3,(H,51,60)(H,55,62)(H,57,61)(H,53,54,56).

What are the key properties of N-[5-[[4-[4-[5-fluoro-3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl-methylamino]pentyl]-6-methyl-5-(4-methylidene-2-oxo-1,3-diazinan-1-yl)pyridine-3-carboxamide?

N-[5-[[4-[4-[5-fluoro-3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl-methylamino]pentyl]-6-methyl-5-(4-methylidene-2-oxo-1,3-diazinan-1-yl)pyridine-3-carboxamide has a molecular weight of 855.99 g/mol, XLogP of 8.53, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-[4-[5-fluoro-3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl-methylamino]pentyl]-6-methyl-5-(4-methylidene-2-oxo-1,3-diazinan-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 167692535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).