5-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-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]methylamino]pentyl]-N,4-dimethylbenzamide

C48H49F3N8O5 — CID 139534313

IUPAC5-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-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]methylamino]pentyl]-N,4-dimethylbenzamide
SMILESCc1cc(F)c(C(=O)N(C)CCCCCNCc2ccc(-c3cc4c(-c5cc(F)cc(NC(=O)c6ccc(C(C)(C)O)cc6F)c5C)ncnc4[nH]3)cc2)cc1N1CCC(=O)NC1=O
InChIInChI=1S/C48H49F3N8O5/c1-27-19-37(50)35(24-41(27)59-18-15-42(60)57-47(59)63)46(62)58(5)17-8-6-7-16-52-25-29-9-11-30(12-10-29)40-23-36-43(53-26-54-44(36)55-40)34-21-32(49)22-39(28(34)2)56-45(61)33-14-13-31(20-38(33)51)48(3,4)64/h9-14,19-24,26,52,64H,6-8,15-18,25H2,1-5H3,(H,56,61)(H,53,54,55)(H,57,60,63)
InChIKeyOYLRAMJEMJYLNS-UHFFFAOYSA-N
MW874.97 g/mol
LogP8.28
Rot. Bonds15

About 5-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-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]methylamino]pentyl]-N,4-dimethylbenzamide

5-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-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]methylamino]pentyl]-N,4-dimethylbenzamide (PubChem CID 139534313) has the molecular formula C48H49F3N8O5 and a molecular weight of 874.97 g/mol. Its IUPAC name is 5-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-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]methylamino]pentyl]-N,4-dimethylbenzamide.

Molecular Properties

Compound Name5-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-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]methylamino]pentyl]-N,4-dimethylbenzamide
PubChem CID139534313
Molecular FormulaC48H49F3N8O5
Molecular Weight874.97 g/mol
Exact Mass874.38
IUPAC Name5-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-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]methylamino]pentyl]-N,4-dimethylbenzamide
SMILESCc1cc(F)c(C(=O)N(C)CCCCCNCc2ccc(-c3cc4c(-c5cc(F)cc(NC(=O)c6ccc(C(C)(C)O)cc6F)c5C)ncnc4[nH]3)cc2)cc1N1CCC(=O)NC1=O
InChIInChI=1S/C48H49F3N8O5/c1-27-19-37(50)35(24-41(27)59-18-15-42(60)57-47(59)63)46(62)58(5)17-8-6-7-16-52-25-29-9-11-30(12-10-29)40-23-36-43(53-26-54-44(36)55-40)34-21-32(49)22-39(28(34)2)56-45(61)33-14-13-31(20-38(33)51)48(3,4)64/h9-14,19-24,26,52,64H,6-8,15-18,25H2,1-5H3,(H,56,61)(H,53,54,55)(H,57,60,63)
InChIKeyOYLRAMJEMJYLNS-UHFFFAOYSA-N
XLogP8.28
TPSA172.65 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.97
LogP ≤ 58.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-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]methylamino]pentyl]-N,4-dimethylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-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]methylamino]pentyl]-N,4-dimethylbenzamide?
The IUPAC name of 5-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-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]methylamino]pentyl]-N,4-dimethylbenzamide (CID 139534313) is 5-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-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]methylamino]pentyl]-N,4-dimethylbenzamide.
What is the SMILES notation for 5-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-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]methylamino]pentyl]-N,4-dimethylbenzamide?
The canonical SMILES for 5-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-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]methylamino]pentyl]-N,4-dimethylbenzamide is Cc1cc(F)c(C(=O)N(C)CCCCCNCc2ccc(-c3cc4c(-c5cc(F)cc(NC(=O)c6ccc(C(C)(C)O)cc6F)c5C)ncnc4[nH]3)cc2)cc1N1CCC(=O)NC1=O.
What is the InChIKey of 5-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-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]methylamino]pentyl]-N,4-dimethylbenzamide?
The InChIKey is OYLRAMJEMJYLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H49F3N8O5/c1-27-19-37(50)35(24-41(27)59-18-15-42(60)57-47(59)63)46(62)58(5)17-8-6-7-16-52-25-29-9-11-30(12-10-29)40-23-36-43(53-26-54-44(36)55-40)34-21-32(49)22-39(28(34)2)56-45(61)33-14-13-31(20-38(33)51)48(3,4)64/h9-14,19-24,26,52,64H,6-8,15-18,25H2,1-5H3,(H,56,61)(H,53,54,55)(H,57,60,63).
What are the key properties of 5-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-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]methylamino]pentyl]-N,4-dimethylbenzamide?
5-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-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]methylamino]pentyl]-N,4-dimethylbenzamide has a molecular weight of 874.97 g/mol, XLogP of 8.28, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-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]methylamino]pentyl]-N,4-dimethylbenzamide is sourced from PubChem (CID 139534313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).