1-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]-3-[(1S)-1-phenylethyl]urea

C37H35F3N8O — CID 67160386

IUPAC1-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]-3-[(1S)-1-phenylethyl]urea
SMILESC[C@H](NC(=O)Nc1cccc(-c2nc3cc(C(F)(F)F)ccn3c2-c2ccnc(Nc3cccc(CCN(C)C)c3)n2)c1)c1ccccc1
InChIInChI=1S/C37H35F3N8O/c1-24(26-10-5-4-6-11-26)42-36(49)44-30-14-8-12-27(22-30)33-34(48-20-17-28(37(38,39)40)23-32(48)46-33)31-15-18-41-35(45-31)43-29-13-7-9-25(21-29)16-19-47(2)3/h4-15,17-18,20-24H,16,19H2,1-3H3,(H,41,43,45)(H2,42,44,49)/t24-/m0/s1
InChIKeyXWERZTOVVYVJJS-DEOSSOPVSA-N
MW664.74 g/mol
LogP8.21
Rot. Bonds10

About 1-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]-3-[(1S)-1-phenylethyl]urea

1-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]-3-[(1S)-1-phenylethyl]urea (PubChem CID 67160386) has the molecular formula C37H35F3N8O and a molecular weight of 664.74 g/mol. Its IUPAC name is 1-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]-3-[(1S)-1-phenylethyl]urea.

Molecular Properties

Compound Name1-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]-3-[(1S)-1-phenylethyl]urea
PubChem CID67160386
Molecular FormulaC37H35F3N8O
Molecular Weight664.74 g/mol
Exact Mass664.29
IUPAC Name1-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]-3-[(1S)-1-phenylethyl]urea
SMILESC[C@H](NC(=O)Nc1cccc(-c2nc3cc(C(F)(F)F)ccn3c2-c2ccnc(Nc3cccc(CCN(C)C)c3)n2)c1)c1ccccc1
InChIInChI=1S/C37H35F3N8O/c1-24(26-10-5-4-6-11-26)42-36(49)44-30-14-8-12-27(22-30)33-34(48-20-17-28(37(38,39)40)23-32(48)46-33)31-15-18-41-35(45-31)43-29-13-7-9-25(21-29)16-19-47(2)3/h4-15,17-18,20-24H,16,19H2,1-3H3,(H,41,43,45)(H2,42,44,49)/t24-/m0/s1
InChIKeyXWERZTOVVYVJJS-DEOSSOPVSA-N
XLogP8.21
TPSA99.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.74
LogP ≤ 58.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]-3-[(1S)-1-phenylethyl]urea?
The IUPAC name of 1-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]-3-[(1S)-1-phenylethyl]urea (CID 67160386) is 1-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]-3-[(1S)-1-phenylethyl]urea.
What is the SMILES notation for 1-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]-3-[(1S)-1-phenylethyl]urea?
The canonical SMILES for 1-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]-3-[(1S)-1-phenylethyl]urea is C[C@H](NC(=O)Nc1cccc(-c2nc3cc(C(F)(F)F)ccn3c2-c2ccnc(Nc3cccc(CCN(C)C)c3)n2)c1)c1ccccc1.
What is the InChIKey of 1-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]-3-[(1S)-1-phenylethyl]urea?
The InChIKey is XWERZTOVVYVJJS-DEOSSOPVSA-N. The full InChI is InChI=1S/C37H35F3N8O/c1-24(26-10-5-4-6-11-26)42-36(49)44-30-14-8-12-27(22-30)33-34(48-20-17-28(37(38,39)40)23-32(48)46-33)31-15-18-41-35(45-31)43-29-13-7-9-25(21-29)16-19-47(2)3/h4-15,17-18,20-24H,16,19H2,1-3H3,(H,41,43,45)(H2,42,44,49)/t24-/m0/s1.
What are the key properties of 1-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]-3-[(1S)-1-phenylethyl]urea?
1-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]-3-[(1S)-1-phenylethyl]urea has a molecular weight of 664.74 g/mol, XLogP of 8.21, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[2-[3-[2-(dimethylamino)ethyl]anilino]pyrimidin-4-yl]-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]-3-[(1S)-1-phenylethyl]urea is sourced from PubChem (CID 67160386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).