1-[3-[7-[2-methyl-6-[4-[2-(oxan-2-yloxy)ethyl]piperazin-1-yl]pyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

C32H37F3N8O3 — CID 67027744

IUPAC1-[3-[7-[2-methyl-6-[4-[2-(oxan-2-yloxy)ethyl]piperazin-1-yl]pyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCc1nc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)cc(N2CCN(CCOC3CCCCO3)CC2)n1
InChIInChI=1S/C32H37F3N8O3/c1-22-38-26(19-29(39-22)42-12-10-41(11-13-42)14-16-46-30-7-2-3-15-45-30)23-8-9-43-27(20-36-28(43)18-23)24-5-4-6-25(17-24)40-31(44)37-21-32(33,34)35/h4-6,8-9,17-20,30H,2-3,7,10-16,21H2,1H3,(H2,37,40,44)
InChIKeyZMNHIAFGIQDIOG-UHFFFAOYSA-N
MW638.70 g/mol
LogP5.12
Rot. Bonds9

About 1-[3-[7-[2-methyl-6-[4-[2-(oxan-2-yloxy)ethyl]piperazin-1-yl]pyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

1-[3-[7-[2-methyl-6-[4-[2-(oxan-2-yloxy)ethyl]piperazin-1-yl]pyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 67027744) has the molecular formula C32H37F3N8O3 and a molecular weight of 638.70 g/mol. Its IUPAC name is 1-[3-[7-[2-methyl-6-[4-[2-(oxan-2-yloxy)ethyl]piperazin-1-yl]pyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[3-[7-[2-methyl-6-[4-[2-(oxan-2-yloxy)ethyl]piperazin-1-yl]pyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID67027744
Molecular FormulaC32H37F3N8O3
Molecular Weight638.70 g/mol
Exact Mass638.29
IUPAC Name1-[3-[7-[2-methyl-6-[4-[2-(oxan-2-yloxy)ethyl]piperazin-1-yl]pyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCc1nc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)cc(N2CCN(CCOC3CCCCO3)CC2)n1
InChIInChI=1S/C32H37F3N8O3/c1-22-38-26(19-29(39-22)42-12-10-41(11-13-42)14-16-46-30-7-2-3-15-45-30)23-8-9-43-27(20-36-28(43)18-23)24-5-4-6-25(17-24)40-31(44)37-21-32(33,34)35/h4-6,8-9,17-20,30H,2-3,7,10-16,21H2,1H3,(H2,37,40,44)
InChIKeyZMNHIAFGIQDIOG-UHFFFAOYSA-N
XLogP5.12
TPSA109.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.70
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[3-[7-[2-methyl-6-[4-[2-(oxan-2-yloxy)ethyl]piperazin-1-yl]pyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-[2-methyl-6-[4-[2-(oxan-2-yloxy)ethyl]piperazin-1-yl]pyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[3-[7-[2-methyl-6-[4-[2-(oxan-2-yloxy)ethyl]piperazin-1-yl]pyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 67027744) is 1-[3-[7-[2-methyl-6-[4-[2-(oxan-2-yloxy)ethyl]piperazin-1-yl]pyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[3-[7-[2-methyl-6-[4-[2-(oxan-2-yloxy)ethyl]piperazin-1-yl]pyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[3-[7-[2-methyl-6-[4-[2-(oxan-2-yloxy)ethyl]piperazin-1-yl]pyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is Cc1nc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)cc(N2CCN(CCOC3CCCCO3)CC2)n1.
What is the InChIKey of 1-[3-[7-[2-methyl-6-[4-[2-(oxan-2-yloxy)ethyl]piperazin-1-yl]pyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is ZMNHIAFGIQDIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3N8O3/c1-22-38-26(19-29(39-22)42-12-10-41(11-13-42)14-16-46-30-7-2-3-15-45-30)23-8-9-43-27(20-36-28(43)18-23)24-5-4-6-25(17-24)40-31(44)37-21-32(33,34)35/h4-6,8-9,17-20,30H,2-3,7,10-16,21H2,1H3,(H2,37,40,44).
What are the key properties of 1-[3-[7-[2-methyl-6-[4-[2-(oxan-2-yloxy)ethyl]piperazin-1-yl]pyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
1-[3-[7-[2-methyl-6-[4-[2-(oxan-2-yloxy)ethyl]piperazin-1-yl]pyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 638.70 g/mol, XLogP of 5.12, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-[2-methyl-6-[4-[2-(oxan-2-yloxy)ethyl]piperazin-1-yl]pyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 67027744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).