1-[4-[4-amino-8-(1-methylpyrazol-4-yl)pyrrolo[1,2-a]pyrimidin-3-yl]phenyl]-3-(3-fluorophenyl)urea

C24H20FN7O — CID 44560450

IUPAC1-[4-[4-amino-8-(1-methylpyrazol-4-yl)pyrrolo[1,2-a]pyrimidin-3-yl]phenyl]-3-(3-fluorophenyl)urea
SMILESCn1cc(-c2ccn3c(N)c(-c4ccc(NC(=O)Nc5cccc(F)c5)cc4)cnc23)cn1
InChIInChI=1S/C24H20FN7O/c1-31-14-16(12-28-31)20-9-10-32-22(26)21(13-27-23(20)32)15-5-7-18(8-6-15)29-24(33)30-19-4-2-3-17(25)11-19/h2-14H,26H2,1H3,(H2,29,30,33)
InChIKeyCQNQMHOGZFHERM-UHFFFAOYSA-N
MW441.47 g/mol
LogP4.77
Rot. Bonds4

About 1-[4-[4-amino-8-(1-methylpyrazol-4-yl)pyrrolo[1,2-a]pyrimidin-3-yl]phenyl]-3-(3-fluorophenyl)urea

1-[4-[4-amino-8-(1-methylpyrazol-4-yl)pyrrolo[1,2-a]pyrimidin-3-yl]phenyl]-3-(3-fluorophenyl)urea (PubChem CID 44560450) has the molecular formula C24H20FN7O and a molecular weight of 441.47 g/mol. Its IUPAC name is 1-[4-[4-amino-8-(1-methylpyrazol-4-yl)pyrrolo[1,2-a]pyrimidin-3-yl]phenyl]-3-(3-fluorophenyl)urea.

Molecular Properties

Compound Name1-[4-[4-amino-8-(1-methylpyrazol-4-yl)pyrrolo[1,2-a]pyrimidin-3-yl]phenyl]-3-(3-fluorophenyl)urea
PubChem CID44560450
Molecular FormulaC24H20FN7O
Molecular Weight441.47 g/mol
Exact Mass441.17
IUPAC Name1-[4-[4-amino-8-(1-methylpyrazol-4-yl)pyrrolo[1,2-a]pyrimidin-3-yl]phenyl]-3-(3-fluorophenyl)urea
SMILESCn1cc(-c2ccn3c(N)c(-c4ccc(NC(=O)Nc5cccc(F)c5)cc4)cnc23)cn1
InChIInChI=1S/C24H20FN7O/c1-31-14-16(12-28-31)20-9-10-32-22(26)21(13-27-23(20)32)15-5-7-18(8-6-15)29-24(33)30-19-4-2-3-17(25)11-19/h2-14H,26H2,1H3,(H2,29,30,33)
InChIKeyCQNQMHOGZFHERM-UHFFFAOYSA-N
XLogP4.77
TPSA102.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-8-(1-methylpyrazol-4-yl)pyrrolo[1,2-a]pyrimidin-3-yl]phenyl]-3-(3-fluorophenyl)urea?
The IUPAC name of 1-[4-[4-amino-8-(1-methylpyrazol-4-yl)pyrrolo[1,2-a]pyrimidin-3-yl]phenyl]-3-(3-fluorophenyl)urea (CID 44560450) is 1-[4-[4-amino-8-(1-methylpyrazol-4-yl)pyrrolo[1,2-a]pyrimidin-3-yl]phenyl]-3-(3-fluorophenyl)urea.
What is the SMILES notation for 1-[4-[4-amino-8-(1-methylpyrazol-4-yl)pyrrolo[1,2-a]pyrimidin-3-yl]phenyl]-3-(3-fluorophenyl)urea?
The canonical SMILES for 1-[4-[4-amino-8-(1-methylpyrazol-4-yl)pyrrolo[1,2-a]pyrimidin-3-yl]phenyl]-3-(3-fluorophenyl)urea is Cn1cc(-c2ccn3c(N)c(-c4ccc(NC(=O)Nc5cccc(F)c5)cc4)cnc23)cn1.
What is the InChIKey of 1-[4-[4-amino-8-(1-methylpyrazol-4-yl)pyrrolo[1,2-a]pyrimidin-3-yl]phenyl]-3-(3-fluorophenyl)urea?
The InChIKey is CQNQMHOGZFHERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN7O/c1-31-14-16(12-28-31)20-9-10-32-22(26)21(13-27-23(20)32)15-5-7-18(8-6-15)29-24(33)30-19-4-2-3-17(25)11-19/h2-14H,26H2,1H3,(H2,29,30,33).
What are the key properties of 1-[4-[4-amino-8-(1-methylpyrazol-4-yl)pyrrolo[1,2-a]pyrimidin-3-yl]phenyl]-3-(3-fluorophenyl)urea?
1-[4-[4-amino-8-(1-methylpyrazol-4-yl)pyrrolo[1,2-a]pyrimidin-3-yl]phenyl]-3-(3-fluorophenyl)urea has a molecular weight of 441.47 g/mol, XLogP of 4.77, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-8-(1-methylpyrazol-4-yl)pyrrolo[1,2-a]pyrimidin-3-yl]phenyl]-3-(3-fluorophenyl)urea is sourced from PubChem (CID 44560450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).