1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]urea

C25H25F6N7O — CID 70674991

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]urea
SMILESCc1nc(Nc2cccc(NC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)cc(N2CCN(C)CC2)n1
InChIInChI=1S/C25H25F6N7O/c1-15-32-21(14-22(33-15)38-8-6-37(2)7-9-38)34-18-4-3-5-19(13-18)35-23(39)36-20-11-16(24(26,27)28)10-17(12-20)25(29,30)31/h3-5,10-14H,6-9H2,1-2H3,(H,32,33,34)(H2,35,36,39)
InChIKeyDYRKKUKKZSJXHX-UHFFFAOYSA-N
MW553.51 g/mol
LogP5.96
Rot. Bonds5

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]urea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]urea (PubChem CID 70674991) has the molecular formula C25H25F6N7O and a molecular weight of 553.51 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]urea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]urea
PubChem CID70674991
Molecular FormulaC25H25F6N7O
Molecular Weight553.51 g/mol
Exact Mass553.20
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]urea
SMILESCc1nc(Nc2cccc(NC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)cc(N2CCN(C)CC2)n1
InChIInChI=1S/C25H25F6N7O/c1-15-32-21(14-22(33-15)38-8-6-37(2)7-9-38)34-18-4-3-5-19(13-18)35-23(39)36-20-11-16(24(26,27)28)10-17(12-20)25(29,30)31/h3-5,10-14H,6-9H2,1-2H3,(H,32,33,34)(H2,35,36,39)
InChIKeyDYRKKUKKZSJXHX-UHFFFAOYSA-N
XLogP5.96
TPSA85.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.51
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]-3-(2-methylpropyl)urea
CID 70675104
2-methyl-6-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 112868540
2-methyl-6-morpholin-4-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 112869941
1-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 122357114
2-[4-[2-methyl-6-[3-[(3-methylphenyl)carbamoylamino]anilino]pyrimidin-4-yl]piperazin-1-yl]ethyl acetate
CID 70674176
1-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 43992106
3-[[6-(4-acetylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193379
2-methyl-6-(4-methylpiperazin-1-yl)-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 112870777
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]urea
CID 122294072
1-(3-methoxyphenyl)-3-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]urea
CID 50748172
1-cyclohexyl-3-[3-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]urea
CID 70674637
methyl 4-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 99968498

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]urea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]urea (CID 70674991) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]urea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]urea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]urea is Cc1nc(Nc2cccc(NC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)cc(N2CCN(C)CC2)n1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]urea?
The InChIKey is DYRKKUKKZSJXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F6N7O/c1-15-32-21(14-22(33-15)38-8-6-37(2)7-9-38)34-18-4-3-5-19(13-18)35-23(39)36-20-11-16(24(26,27)28)10-17(12-20)25(29,30)31/h3-5,10-14H,6-9H2,1-2H3,(H,32,33,34)(H2,35,36,39).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]urea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]urea has a molecular weight of 553.51 g/mol, XLogP of 5.96, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]urea is sourced from PubChem (CID 70674991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).