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

C20H15ClF3N7O — CID 86766770

IUPAC1-[3-[7-(5-amino-4-chloropyrimidin-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESNc1cnc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)nc1Cl
InChIInChI=1S/C20H15ClF3N7O/c21-17-14(25)8-27-18(30-17)12-4-5-31-15(9-26-16(31)7-12)11-2-1-3-13(6-11)29-19(32)28-10-20(22,23)24/h1-9H,10,25H2,(H2,28,29,32)
InChIKeyBXQBLTBTNAQTAS-UHFFFAOYSA-N
MW461.84 g/mol
LogP4.38
Rot. Bonds4

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

1-[3-[7-(5-amino-4-chloropyrimidin-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 86766770) has the molecular formula C20H15ClF3N7O and a molecular weight of 461.84 g/mol. Its IUPAC name is 1-[3-[7-(5-amino-4-chloropyrimidin-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[3-[7-(5-amino-4-chloropyrimidin-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID86766770
Molecular FormulaC20H15ClF3N7O
Molecular Weight461.84 g/mol
Exact Mass461.10
IUPAC Name1-[3-[7-(5-amino-4-chloropyrimidin-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESNc1cnc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)nc1Cl
InChIInChI=1S/C20H15ClF3N7O/c21-17-14(25)8-27-18(30-17)12-4-5-31-15(9-26-16(31)7-12)11-2-1-3-13(6-11)29-19(32)28-10-20(22,23)24/h1-9H,10,25H2,(H2,28,29,32)
InChIKeyBXQBLTBTNAQTAS-UHFFFAOYSA-N
XLogP4.38
TPSA110.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.84
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-(5-amino-4-chloropyrimidin-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[3-[7-(5-amino-4-chloropyrimidin-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 86766770) is 1-[3-[7-(5-amino-4-chloropyrimidin-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-(5-amino-4-chloropyrimidin-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[3-[7-(5-amino-4-chloropyrimidin-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is Nc1cnc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)nc1Cl.
What is the InChIKey of 1-[3-[7-(5-amino-4-chloropyrimidin-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is BXQBLTBTNAQTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N7O/c21-17-14(25)8-27-18(30-17)12-4-5-31-15(9-26-16(31)7-12)11-2-1-3-13(6-11)29-19(32)28-10-20(22,23)24/h1-9H,10,25H2,(H2,28,29,32).
What are the key properties of 1-[3-[7-(5-amino-4-chloropyrimidin-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
1-[3-[7-(5-amino-4-chloropyrimidin-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 461.84 g/mol, XLogP of 4.38, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-(5-amino-4-chloropyrimidin-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 86766770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).