1-[3-fluoro-5-[2-[2-fluoro-N-[[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoyl]anilino]ethoxy]phenyl]-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea

C44H38F2N10O4 — CID 139519523

IUPAC1-[3-fluoro-5-[2-[2-fluoro-N-[[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoyl]anilino]ethoxy]phenyl]-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea
SMILESCc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCO)c4cc(F)cc(OCCN(C(=O)Nc5ccc(-c6ncnc7[nH]cc(C)c67)cc5)c5ccccc5F)c4)cc3)c12
InChIInChI=1S/C44H38F2N10O4/c1-26-22-47-41-37(26)39(49-24-51-41)28-7-11-31(12-8-28)53-43(58)55(15-17-57)33-19-30(45)20-34(21-33)60-18-16-56(36-6-4-3-5-35(36)46)44(59)54-32-13-9-29(10-14-32)40-38-27(2)23-48-42(38)52-25-50-40/h3-14,19-25,57H,15-18H2,1-2H3,(H,53,58)(H,54,59)(H,47,49,51)(H,48,50,52)
InChIKeyGDXFEJDPMFIWLQ-UHFFFAOYSA-N
MW808.85 g/mol
LogP8.61
Rot. Bonds12

About 1-[3-fluoro-5-[2-[2-fluoro-N-[[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoyl]anilino]ethoxy]phenyl]-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea

1-[3-fluoro-5-[2-[2-fluoro-N-[[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoyl]anilino]ethoxy]phenyl]-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea (PubChem CID 139519523) has the molecular formula C44H38F2N10O4 and a molecular weight of 808.85 g/mol. Its IUPAC name is 1-[3-fluoro-5-[2-[2-fluoro-N-[[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoyl]anilino]ethoxy]phenyl]-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-[3-fluoro-5-[2-[2-fluoro-N-[[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoyl]anilino]ethoxy]phenyl]-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea
PubChem CID139519523
Molecular FormulaC44H38F2N10O4
Molecular Weight808.85 g/mol
Exact Mass808.30
IUPAC Name1-[3-fluoro-5-[2-[2-fluoro-N-[[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoyl]anilino]ethoxy]phenyl]-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea
SMILESCc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCO)c4cc(F)cc(OCCN(C(=O)Nc5ccc(-c6ncnc7[nH]cc(C)c67)cc5)c5ccccc5F)c4)cc3)c12
InChIInChI=1S/C44H38F2N10O4/c1-26-22-47-41-37(26)39(49-24-51-41)28-7-11-31(12-8-28)53-43(58)55(15-17-57)33-19-30(45)20-34(21-33)60-18-16-56(36-6-4-3-5-35(36)46)44(59)54-32-13-9-29(10-14-32)40-38-27(2)23-48-42(38)52-25-50-40/h3-14,19-25,57H,15-18H2,1-2H3,(H,53,58)(H,54,59)(H,47,49,51)(H,48,50,52)
InChIKeyGDXFEJDPMFIWLQ-UHFFFAOYSA-N
XLogP8.61
TPSA177.28 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.85
LogP ≤ 58.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 1-[3-fluoro-5-[2-[2-fluoro-N-[[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoyl]anilino]ethoxy]phenyl]-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-5-[2-[2-fluoro-N-[[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoyl]anilino]ethoxy]phenyl]-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea?
The IUPAC name of 1-[3-fluoro-5-[2-[2-fluoro-N-[[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoyl]anilino]ethoxy]phenyl]-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea (CID 139519523) is 1-[3-fluoro-5-[2-[2-fluoro-N-[[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoyl]anilino]ethoxy]phenyl]-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea.
What is the SMILES notation for 1-[3-fluoro-5-[2-[2-fluoro-N-[[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoyl]anilino]ethoxy]phenyl]-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea?
The canonical SMILES for 1-[3-fluoro-5-[2-[2-fluoro-N-[[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoyl]anilino]ethoxy]phenyl]-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea is Cc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCO)c4cc(F)cc(OCCN(C(=O)Nc5ccc(-c6ncnc7[nH]cc(C)c67)cc5)c5ccccc5F)c4)cc3)c12.
What is the InChIKey of 1-[3-fluoro-5-[2-[2-fluoro-N-[[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoyl]anilino]ethoxy]phenyl]-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea?
The InChIKey is GDXFEJDPMFIWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38F2N10O4/c1-26-22-47-41-37(26)39(49-24-51-41)28-7-11-31(12-8-28)53-43(58)55(15-17-57)33-19-30(45)20-34(21-33)60-18-16-56(36-6-4-3-5-35(36)46)44(59)54-32-13-9-29(10-14-32)40-38-27(2)23-48-42(38)52-25-50-40/h3-14,19-25,57H,15-18H2,1-2H3,(H,53,58)(H,54,59)(H,47,49,51)(H,48,50,52).
What are the key properties of 1-[3-fluoro-5-[2-[2-fluoro-N-[[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoyl]anilino]ethoxy]phenyl]-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea?
1-[3-fluoro-5-[2-[2-fluoro-N-[[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoyl]anilino]ethoxy]phenyl]-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea has a molecular weight of 808.85 g/mol, XLogP of 8.61, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-5-[2-[2-fluoro-N-[[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoyl]anilino]ethoxy]phenyl]-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea is sourced from PubChem (CID 139519523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).