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

C25H23N7O — CID 44560803

IUPAC1-[4-[4-amino-8-(1-methylpyrazol-4-yl)pyrrolo[1,2-a]pyrimidin-3-yl]phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc(-c3cnc4c(-c5cnn(C)c5)ccn4c3N)cc2)c1
InChIInChI=1S/C25H23N7O/c1-16-4-3-5-20(12-16)30-25(33)29-19-8-6-17(7-9-19)22-14-27-24-21(10-11-32(24)23(22)26)18-13-28-31(2)15-18/h3-15H,26H2,1-2H3,(H2,29,30,33)
InChIKeyHZIZEKOMOILAJT-UHFFFAOYSA-N
MW437.51 g/mol
LogP4.94
Rot. Bonds4

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

1-[4-[4-amino-8-(1-methylpyrazol-4-yl)pyrrolo[1,2-a]pyrimidin-3-yl]phenyl]-3-(3-methylphenyl)urea (PubChem CID 44560803) has the molecular formula C25H23N7O and a molecular weight of 437.51 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-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-[4-amino-8-(1-methylpyrazol-4-yl)pyrrolo[1,2-a]pyrimidin-3-yl]phenyl]-3-(3-methylphenyl)urea
PubChem CID44560803
Molecular FormulaC25H23N7O
Molecular Weight437.51 g/mol
Exact Mass437.20
IUPAC Name1-[4-[4-amino-8-(1-methylpyrazol-4-yl)pyrrolo[1,2-a]pyrimidin-3-yl]phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc(-c3cnc4c(-c5cnn(C)c5)ccn4c3N)cc2)c1
InChIInChI=1S/C25H23N7O/c1-16-4-3-5-20(12-16)30-25(33)29-19-8-6-17(7-9-19)22-14-27-24-21(10-11-32(24)23(22)26)18-13-28-31(2)15-18/h3-15H,26H2,1-2H3,(H2,29,30,33)
InChIKeyHZIZEKOMOILAJT-UHFFFAOYSA-N
XLogP4.94
TPSA102.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.51
LogP ≤ 54.94
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-methylphenyl)urea?
The IUPAC name of 1-[4-[4-amino-8-(1-methylpyrazol-4-yl)pyrrolo[1,2-a]pyrimidin-3-yl]phenyl]-3-(3-methylphenyl)urea (CID 44560803) is 1-[4-[4-amino-8-(1-methylpyrazol-4-yl)pyrrolo[1,2-a]pyrimidin-3-yl]phenyl]-3-(3-methylphenyl)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-methylphenyl)urea?
The canonical SMILES for 1-[4-[4-amino-8-(1-methylpyrazol-4-yl)pyrrolo[1,2-a]pyrimidin-3-yl]phenyl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)Nc2ccc(-c3cnc4c(-c5cnn(C)c5)ccn4c3N)cc2)c1.
What is the InChIKey of 1-[4-[4-amino-8-(1-methylpyrazol-4-yl)pyrrolo[1,2-a]pyrimidin-3-yl]phenyl]-3-(3-methylphenyl)urea?
The InChIKey is HZIZEKOMOILAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7O/c1-16-4-3-5-20(12-16)30-25(33)29-19-8-6-17(7-9-19)22-14-27-24-21(10-11-32(24)23(22)26)18-13-28-31(2)15-18/h3-15H,26H2,1-2H3,(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-methylphenyl)urea?
1-[4-[4-amino-8-(1-methylpyrazol-4-yl)pyrrolo[1,2-a]pyrimidin-3-yl]phenyl]-3-(3-methylphenyl)urea has a molecular weight of 437.51 g/mol, XLogP of 4.94, 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-methylphenyl)urea is sourced from PubChem (CID 44560803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).