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

C18H14FN7O — CID 122194169

IUPAC1-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-pyrimidin-5-ylurea
SMILESCc1c[nH]c2ncnc(-c3ccc(NC(=O)Nc4cncnc4)c(F)c3)c12
InChIInChI=1S/C18H14FN7O/c1-10-5-22-17-15(10)16(23-9-24-17)11-2-3-14(13(19)4-11)26-18(27)25-12-6-20-8-21-7-12/h2-9H,1H3,(H,22,23,24)(H2,25,26,27)
InChIKeyHEDMPIZYYJEXOE-UHFFFAOYSA-N
MW363.36 g/mol
LogP3.51
Rot. Bonds3

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

1-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-pyrimidin-5-ylurea (PubChem CID 122194169) has the molecular formula C18H14FN7O and a molecular weight of 363.36 g/mol. Its IUPAC name is 1-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-pyrimidin-5-ylurea.

Molecular Properties

Compound Name1-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-pyrimidin-5-ylurea
PubChem CID122194169
Molecular FormulaC18H14FN7O
Molecular Weight363.36 g/mol
Exact Mass363.12
IUPAC Name1-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-pyrimidin-5-ylurea
SMILESCc1c[nH]c2ncnc(-c3ccc(NC(=O)Nc4cncnc4)c(F)c3)c12
InChIInChI=1S/C18H14FN7O/c1-10-5-22-17-15(10)16(23-9-24-17)11-2-3-14(13(19)4-11)26-18(27)25-12-6-20-8-21-7-12/h2-9H,1H3,(H,22,23,24)(H2,25,26,27)
InChIKeyHEDMPIZYYJEXOE-UHFFFAOYSA-N
XLogP3.51
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.36
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-pyrimidin-5-ylurea?
The IUPAC name of 1-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-pyrimidin-5-ylurea (CID 122194169) is 1-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-pyrimidin-5-ylurea.
What is the SMILES notation for 1-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-pyrimidin-5-ylurea?
The canonical SMILES for 1-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-pyrimidin-5-ylurea is Cc1c[nH]c2ncnc(-c3ccc(NC(=O)Nc4cncnc4)c(F)c3)c12.
What is the InChIKey of 1-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-pyrimidin-5-ylurea?
The InChIKey is HEDMPIZYYJEXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN7O/c1-10-5-22-17-15(10)16(23-9-24-17)11-2-3-14(13(19)4-11)26-18(27)25-12-6-20-8-21-7-12/h2-9H,1H3,(H,22,23,24)(H2,25,26,27).
What are the key properties of 1-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-pyrimidin-5-ylurea?
1-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-pyrimidin-5-ylurea has a molecular weight of 363.36 g/mol, XLogP of 3.51, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-pyrimidin-5-ylurea is sourced from PubChem (CID 122194169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).