3-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1-(2-hydroxyethyl)-1-phenylurea

C22H20FN5O2 — CID 68522320

IUPAC3-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1-(2-hydroxyethyl)-1-phenylurea
SMILESCc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCO)c4ccccc4)c(F)c3)c12
InChIInChI=1S/C22H20FN5O2/c1-14-12-24-21-19(14)20(25-13-26-21)15-7-8-18(17(23)11-15)27-22(30)28(9-10-29)16-5-3-2-4-6-16/h2-8,11-13,29H,9-10H2,1H3,(H,27,30)(H,24,25,26)
InChIKeyFMJHCIVLBIHDBE-UHFFFAOYSA-N
MW405.43 g/mol
LogP4.10
Rot. Bonds5

About 3-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1-(2-hydroxyethyl)-1-phenylurea

3-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1-(2-hydroxyethyl)-1-phenylurea (PubChem CID 68522320) has the molecular formula C22H20FN5O2 and a molecular weight of 405.43 g/mol. Its IUPAC name is 3-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1-(2-hydroxyethyl)-1-phenylurea.

Molecular Properties

Compound Name3-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1-(2-hydroxyethyl)-1-phenylurea
PubChem CID68522320
Molecular FormulaC22H20FN5O2
Molecular Weight405.43 g/mol
Exact Mass405.16
IUPAC Name3-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1-(2-hydroxyethyl)-1-phenylurea
SMILESCc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCO)c4ccccc4)c(F)c3)c12
InChIInChI=1S/C22H20FN5O2/c1-14-12-24-21-19(14)20(25-13-26-21)15-7-8-18(17(23)11-15)27-22(30)28(9-10-29)16-5-3-2-4-6-16/h2-8,11-13,29H,9-10H2,1H3,(H,27,30)(H,24,25,26)
InChIKeyFMJHCIVLBIHDBE-UHFFFAOYSA-N
XLogP4.10
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1-(2-hydroxyethyl)-1-phenylurea?
The IUPAC name of 3-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1-(2-hydroxyethyl)-1-phenylurea (CID 68522320) is 3-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1-(2-hydroxyethyl)-1-phenylurea.
What is the SMILES notation for 3-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1-(2-hydroxyethyl)-1-phenylurea?
The canonical SMILES for 3-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1-(2-hydroxyethyl)-1-phenylurea is Cc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCO)c4ccccc4)c(F)c3)c12.
What is the InChIKey of 3-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1-(2-hydroxyethyl)-1-phenylurea?
The InChIKey is FMJHCIVLBIHDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O2/c1-14-12-24-21-19(14)20(25-13-26-21)15-7-8-18(17(23)11-15)27-22(30)28(9-10-29)16-5-3-2-4-6-16/h2-8,11-13,29H,9-10H2,1H3,(H,27,30)(H,24,25,26).
What are the key properties of 3-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1-(2-hydroxyethyl)-1-phenylurea?
3-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1-(2-hydroxyethyl)-1-phenylurea has a molecular weight of 405.43 g/mol, XLogP of 4.10, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1-(2-hydroxyethyl)-1-phenylurea is sourced from PubChem (CID 68522320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).