1-[2-[4-[5-(ethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(3-methylphenyl)-5-(trifluoromethyl)phenyl]urea

C33H27F3N8O2 — CID 118596941

IUPAC1-[2-[4-[5-(ethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(3-methylphenyl)-5-(trifluoromethyl)phenyl]urea
SMILESCCNc1ccn2ncc(-c3ccc(Oc4ncc(NC(=O)Nc5cc(C(F)(F)F)ccc5-c5cccc(C)c5)cn4)cc3)c2n1
InChIInChI=1S/C33H27F3N8O2/c1-3-37-29-13-14-44-30(43-29)27(19-40-44)21-7-10-25(11-8-21)46-32-38-17-24(18-39-32)41-31(45)42-28-16-23(33(34,35)36)9-12-26(28)22-6-4-5-20(2)15-22/h4-19H,3H2,1-2H3,(H,37,43)(H2,41,42,45)
InChIKeyGBAMXTSXBYEWGV-UHFFFAOYSA-N
MW624.63 g/mol
LogP8.05
Rot. Bonds8

About 1-[2-[4-[5-(ethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(3-methylphenyl)-5-(trifluoromethyl)phenyl]urea

1-[2-[4-[5-(ethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(3-methylphenyl)-5-(trifluoromethyl)phenyl]urea (PubChem CID 118596941) has the molecular formula C33H27F3N8O2 and a molecular weight of 624.63 g/mol. Its IUPAC name is 1-[2-[4-[5-(ethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(3-methylphenyl)-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-[4-[5-(ethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(3-methylphenyl)-5-(trifluoromethyl)phenyl]urea
PubChem CID118596941
Molecular FormulaC33H27F3N8O2
Molecular Weight624.63 g/mol
Exact Mass624.22
IUPAC Name1-[2-[4-[5-(ethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(3-methylphenyl)-5-(trifluoromethyl)phenyl]urea
SMILESCCNc1ccn2ncc(-c3ccc(Oc4ncc(NC(=O)Nc5cc(C(F)(F)F)ccc5-c5cccc(C)c5)cn4)cc3)c2n1
InChIInChI=1S/C33H27F3N8O2/c1-3-37-29-13-14-44-30(43-29)27(19-40-44)21-7-10-25(11-8-21)46-32-38-17-24(18-39-32)41-31(45)42-28-16-23(33(34,35)36)9-12-26(28)22-6-4-5-20(2)15-22/h4-19H,3H2,1-2H3,(H,37,43)(H2,41,42,45)
InChIKeyGBAMXTSXBYEWGV-UHFFFAOYSA-N
XLogP8.05
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.63
LogP ≤ 58.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[5-(ethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(3-methylphenyl)-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-[4-[5-(ethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(3-methylphenyl)-5-(trifluoromethyl)phenyl]urea (CID 118596941) is 1-[2-[4-[5-(ethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(3-methylphenyl)-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-[4-[5-(ethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(3-methylphenyl)-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-[4-[5-(ethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(3-methylphenyl)-5-(trifluoromethyl)phenyl]urea is CCNc1ccn2ncc(-c3ccc(Oc4ncc(NC(=O)Nc5cc(C(F)(F)F)ccc5-c5cccc(C)c5)cn4)cc3)c2n1.
What is the InChIKey of 1-[2-[4-[5-(ethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(3-methylphenyl)-5-(trifluoromethyl)phenyl]urea?
The InChIKey is GBAMXTSXBYEWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F3N8O2/c1-3-37-29-13-14-44-30(43-29)27(19-40-44)21-7-10-25(11-8-21)46-32-38-17-24(18-39-32)41-31(45)42-28-16-23(33(34,35)36)9-12-26(28)22-6-4-5-20(2)15-22/h4-19H,3H2,1-2H3,(H,37,43)(H2,41,42,45).
What are the key properties of 1-[2-[4-[5-(ethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(3-methylphenyl)-5-(trifluoromethyl)phenyl]urea?
1-[2-[4-[5-(ethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(3-methylphenyl)-5-(trifluoromethyl)phenyl]urea has a molecular weight of 624.63 g/mol, XLogP of 8.05, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[5-(ethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenoxy]pyrimidin-5-yl]-3-[2-(3-methylphenyl)-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 118596941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).