1-[3-[7-[4-amino-5-(hydroxymethyl)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

C21H18F3N7O2 — CID 44549023

IUPAC1-[3-[7-[4-amino-5-(hydroxymethyl)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESNc1nc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)ncc1CO
InChIInChI=1S/C21H18F3N7O2/c22-21(23,24)11-28-20(33)29-15-3-1-2-12(6-15)16-9-26-17-7-13(4-5-31(16)17)19-27-8-14(10-32)18(25)30-19/h1-9,32H,10-11H2,(H2,25,27,30)(H2,28,29,33)
InChIKeyFJVLRRSWUQIPFQ-UHFFFAOYSA-N
MW457.42 g/mol
LogP3.22
Rot. Bonds5

About 1-[3-[7-[4-amino-5-(hydroxymethyl)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

1-[3-[7-[4-amino-5-(hydroxymethyl)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 44549023) has the molecular formula C21H18F3N7O2 and a molecular weight of 457.42 g/mol. Its IUPAC name is 1-[3-[7-[4-amino-5-(hydroxymethyl)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[3-[7-[4-amino-5-(hydroxymethyl)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID44549023
Molecular FormulaC21H18F3N7O2
Molecular Weight457.42 g/mol
Exact Mass457.15
IUPAC Name1-[3-[7-[4-amino-5-(hydroxymethyl)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESNc1nc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)ncc1CO
InChIInChI=1S/C21H18F3N7O2/c22-21(23,24)11-28-20(33)29-15-3-1-2-12(6-15)16-9-26-17-7-13(4-5-31(16)17)19-27-8-14(10-32)18(25)30-19/h1-9,32H,10-11H2,(H2,25,27,30)(H2,28,29,33)
InChIKeyFJVLRRSWUQIPFQ-UHFFFAOYSA-N
XLogP3.22
TPSA130.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.42
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-[4-amino-5-(hydroxymethyl)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[3-[7-[4-amino-5-(hydroxymethyl)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 44549023) is 1-[3-[7-[4-amino-5-(hydroxymethyl)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[3-[7-[4-amino-5-(hydroxymethyl)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[3-[7-[4-amino-5-(hydroxymethyl)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is Nc1nc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)ncc1CO.
What is the InChIKey of 1-[3-[7-[4-amino-5-(hydroxymethyl)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is FJVLRRSWUQIPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N7O2/c22-21(23,24)11-28-20(33)29-15-3-1-2-12(6-15)16-9-26-17-7-13(4-5-31(16)17)19-27-8-14(10-32)18(25)30-19/h1-9,32H,10-11H2,(H2,25,27,30)(H2,28,29,33).
What are the key properties of 1-[3-[7-[4-amino-5-(hydroxymethyl)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
1-[3-[7-[4-amino-5-(hydroxymethyl)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 457.42 g/mol, XLogP of 3.22, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-[4-amino-5-(hydroxymethyl)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 44549023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).