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

C22H20F3N7O — CID 44547597

IUPAC1-[3-[7-[4-(dimethylamino)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCN(C)c1ccnc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)n1
InChIInChI=1S/C22H20F3N7O/c1-31(2)18-6-8-26-20(30-18)15-7-9-32-17(12-27-19(32)11-15)14-4-3-5-16(10-14)29-21(33)28-13-22(23,24)25/h3-12H,13H2,1-2H3,(H2,28,29,33)
InChIKeyQGYZRUCKHAIXAQ-UHFFFAOYSA-N
MW455.44 g/mol
LogP4.21
Rot. Bonds5

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

1-[3-[7-[4-(dimethylamino)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 44547597) has the molecular formula C22H20F3N7O and a molecular weight of 455.44 g/mol. Its IUPAC name is 1-[3-[7-[4-(dimethylamino)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[3-[7-[4-(dimethylamino)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID44547597
Molecular FormulaC22H20F3N7O
Molecular Weight455.44 g/mol
Exact Mass455.17
IUPAC Name1-[3-[7-[4-(dimethylamino)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCN(C)c1ccnc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)n1
InChIInChI=1S/C22H20F3N7O/c1-31(2)18-6-8-26-20(30-18)15-7-9-32-17(12-27-19(32)11-15)14-4-3-5-16(10-14)29-21(33)28-13-22(23,24)25/h3-12H,13H2,1-2H3,(H2,28,29,33)
InChIKeyQGYZRUCKHAIXAQ-UHFFFAOYSA-N
XLogP4.21
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-[4-(dimethylamino)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-(dimethylamino)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 44547597) is 1-[3-[7-[4-(dimethylamino)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-(dimethylamino)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-(dimethylamino)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is CN(C)c1ccnc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)n1.
What is the InChIKey of 1-[3-[7-[4-(dimethylamino)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is QGYZRUCKHAIXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N7O/c1-31(2)18-6-8-26-20(30-18)15-7-9-32-17(12-27-19(32)11-15)14-4-3-5-16(10-14)29-21(33)28-13-22(23,24)25/h3-12H,13H2,1-2H3,(H2,28,29,33).
What are the key properties of 1-[3-[7-[4-(dimethylamino)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
1-[3-[7-[4-(dimethylamino)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 455.44 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-[4-(dimethylamino)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 44547597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).