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]-4-methylbenzamide

C47H47F3N8O5 — CID 139534328

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]-4-methylbenzamide
SMILESCc1cc(F)c(C(=O)NCCCCCNCc2ccc(-c3cc4c(-c5cc(F)cc(NC(=O)c6ccc(C(C)(C)O)cc6F)c5C)ncnc4[nH]3)cc2)cc1N1CCC(=O)NC1=O
InChIInChI=1S/C47H47F3N8O5/c1-26-18-36(49)34(23-40(26)58-17-14-41(59)57-46(58)62)44(60)52-16-7-5-6-15-51-24-28-8-10-29(11-9-28)39-22-35-42(53-25-54-43(35)55-39)33-20-31(48)21-38(27(33)2)56-45(61)32-13-12-30(19-37(32)50)47(3,4)63/h8-13,18-23,25,51,63H,5-7,14-17,24H2,1-4H3,(H,52,60)(H,56,61)(H,53,54,55)(H,57,59,62)
InChIKeyFKKYYMLZEYAIDD-UHFFFAOYSA-N
MW860.94 g/mol
LogP7.94
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]-4-methylbenzamide

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]-4-methylbenzamide (PubChem CID 139534328) has the molecular formula C47H47F3N8O5 and a molecular weight of 860.94 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]-4-methylbenzamide.

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]-4-methylbenzamide
PubChem CID139534328
Molecular FormulaC47H47F3N8O5
Molecular Weight860.94 g/mol
Exact Mass860.36
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]-4-methylbenzamide
SMILESCc1cc(F)c(C(=O)NCCCCCNCc2ccc(-c3cc4c(-c5cc(F)cc(NC(=O)c6ccc(C(C)(C)O)cc6F)c5C)ncnc4[nH]3)cc2)cc1N1CCC(=O)NC1=O
InChIInChI=1S/C47H47F3N8O5/c1-26-18-36(49)34(23-40(26)58-17-14-41(59)57-46(58)62)44(60)52-16-7-5-6-15-51-24-28-8-10-29(11-9-28)39-22-35-42(53-25-54-43(35)55-39)33-20-31(48)21-38(27(33)2)56-45(61)32-13-12-30(19-37(32)50)47(3,4)63/h8-13,18-23,25,51,63H,5-7,14-17,24H2,1-4H3,(H,52,60)(H,56,61)(H,53,54,55)(H,57,59,62)
InChIKeyFKKYYMLZEYAIDD-UHFFFAOYSA-N
XLogP7.94
TPSA181.44 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500860.94
LogP ≤ 57.94
H-Bond Donors ≤ 56
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]-4-methylbenzamide 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]-4-methylbenzamide?
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]-4-methylbenzamide (CID 139534328) 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]-4-methylbenzamide.
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]-4-methylbenzamide?
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]-4-methylbenzamide is Cc1cc(F)c(C(=O)NCCCCCNCc2ccc(-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]-4-methylbenzamide?
The InChIKey is FKKYYMLZEYAIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H47F3N8O5/c1-26-18-36(49)34(23-40(26)58-17-14-41(59)57-46(58)62)44(60)52-16-7-5-6-15-51-24-28-8-10-29(11-9-28)39-22-35-42(53-25-54-43(35)55-39)33-20-31(48)21-38(27(33)2)56-45(61)32-13-12-30(19-37(32)50)47(3,4)63/h8-13,18-23,25,51,63H,5-7,14-17,24H2,1-4H3,(H,52,60)(H,56,61)(H,53,54,55)(H,57,59,62).
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]-4-methylbenzamide?
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]-4-methylbenzamide has a molecular weight of 860.94 g/mol, XLogP of 7.94, 15 rotatable bonds, 6 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]-4-methylbenzamide is sourced from PubChem (CID 139534328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).