1-[4-[[1-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea

C28H30F3N11O2 — CID 25242452

IUPAC1-[4-[[1-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCC(=O)N1[C@H](C)CN(c2cc(-n3nc(Nc4ccc(NC(=O)Nc5ccc(C(F)(F)F)cc5)cc4)nc3N)ncn2)C[C@@H]1C
InChIInChI=1S/C28H30F3N11O2/c1-16-13-40(14-17(2)41(16)18(3)43)23-12-24(34-15-33-23)42-25(32)38-26(39-42)35-20-8-10-22(11-9-20)37-27(44)36-21-6-4-19(5-7-21)28(29,30)31/h4-12,15-17H,13-14H2,1-3H3,(H2,36,37,44)(H3,32,35,38,39)/t16-,17+
InChIKeyQWHRVGVJZWGIHL-CALCHBBNSA-N
MW609.62 g/mol
LogP4.49
Rot. Bonds6

About 1-[4-[[1-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[4-[[1-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 25242452) has the molecular formula C28H30F3N11O2 and a molecular weight of 609.62 g/mol. Its IUPAC name is 1-[4-[[1-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[[1-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID25242452
Molecular FormulaC28H30F3N11O2
Molecular Weight609.62 g/mol
Exact Mass609.25
IUPAC Name1-[4-[[1-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCC(=O)N1[C@H](C)CN(c2cc(-n3nc(Nc4ccc(NC(=O)Nc5ccc(C(F)(F)F)cc5)cc4)nc3N)ncn2)C[C@@H]1C
InChIInChI=1S/C28H30F3N11O2/c1-16-13-40(14-17(2)41(16)18(3)43)23-12-24(34-15-33-23)42-25(32)38-26(39-42)35-20-8-10-22(11-9-20)37-27(44)36-21-6-4-19(5-7-21)28(29,30)31/h4-12,15-17H,13-14H2,1-3H3,(H2,36,37,44)(H3,32,35,38,39)/t16-,17+
InChIKeyQWHRVGVJZWGIHL-CALCHBBNSA-N
XLogP4.49
TPSA159.22 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.62
LogP ≤ 54.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 1-[4-[[1-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[[1-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 25242452) is 1-[4-[[1-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[[1-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[[1-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea is CC(=O)N1[C@H](C)CN(c2cc(-n3nc(Nc4ccc(NC(=O)Nc5ccc(C(F)(F)F)cc5)cc4)nc3N)ncn2)C[C@@H]1C.
What is the InChIKey of 1-[4-[[1-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is QWHRVGVJZWGIHL-CALCHBBNSA-N. The full InChI is InChI=1S/C28H30F3N11O2/c1-16-13-40(14-17(2)41(16)18(3)43)23-12-24(34-15-33-23)42-25(32)38-26(39-42)35-20-8-10-22(11-9-20)37-27(44)36-21-6-4-19(5-7-21)28(29,30)31/h4-12,15-17H,13-14H2,1-3H3,(H2,36,37,44)(H3,32,35,38,39)/t16-,17+.
What are the key properties of 1-[4-[[1-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[4-[[1-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 609.62 g/mol, XLogP of 4.49, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[1-[6-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 25242452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).