cis-(1S,3R)-2,2-dimethyl-3-[[2-[methyl-(4-propan-2-ylpyrimidin-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutan-1-ol

C19H25F3N6O — CID 118162202

IUPACcis-(1S,3R)-2,2-dimethyl-3-[[2-[methyl-(4-propan-2-ylpyrimidin-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutan-1-ol
SMILESCC(C)c1ncncc1N(C)c1ncc(C(F)(F)F)c(N[C@@H]2C[C@H](O)C2(C)C)n1
InChIInChI=1S/C19H25F3N6O/c1-10(2)15-12(8-23-9-25-15)28(5)17-24-7-11(19(20,21)22)16(27-17)26-13-6-14(29)18(13,3)4/h7-10,13-14,29H,6H2,1-5H3,(H,24,26,27)/t13-,14+/m1/s1
InChIKeyLXVOVZDYCQDSOC-KGLIPLIRSA-N
MW410.44 g/mol
LogP3.75
Rot. Bonds5

About cis-(1S,3R)-2,2-dimethyl-3-[[2-[methyl-(4-propan-2-ylpyrimidin-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutan-1-ol

cis-(1S,3R)-2,2-dimethyl-3-[[2-[methyl-(4-propan-2-ylpyrimidin-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutan-1-ol (PubChem CID 118162202) has the molecular formula C19H25F3N6O and a molecular weight of 410.44 g/mol. Its IUPAC name is cis-(1S,3R)-2,2-dimethyl-3-[[2-[methyl-(4-propan-2-ylpyrimidin-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutan-1-ol.

Molecular Properties

Compound Namecis-(1S,3R)-2,2-dimethyl-3-[[2-[methyl-(4-propan-2-ylpyrimidin-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutan-1-ol
PubChem CID118162202
Molecular FormulaC19H25F3N6O
Molecular Weight410.44 g/mol
Exact Mass410.20
IUPAC Namecis-(1S,3R)-2,2-dimethyl-3-[[2-[methyl-(4-propan-2-ylpyrimidin-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutan-1-ol
SMILESCC(C)c1ncncc1N(C)c1ncc(C(F)(F)F)c(N[C@@H]2C[C@H](O)C2(C)C)n1
InChIInChI=1S/C19H25F3N6O/c1-10(2)15-12(8-23-9-25-15)28(5)17-24-7-11(19(20,21)22)16(27-17)26-13-6-14(29)18(13,3)4/h7-10,13-14,29H,6H2,1-5H3,(H,24,26,27)/t13-,14+/m1/s1
InChIKeyLXVOVZDYCQDSOC-KGLIPLIRSA-N
XLogP3.75
TPSA87.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze cis-(1S,3R)-2,2-dimethyl-3-[[2-[methyl-(4-propan-2-ylpyrimidin-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-2,2-dimethyl-3-[[2-[methyl-(4-propan-2-ylpyrimidin-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutan-1-ol?
The IUPAC name of cis-(1S,3R)-2,2-dimethyl-3-[[2-[methyl-(4-propan-2-ylpyrimidin-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutan-1-ol (CID 118162202) is cis-(1S,3R)-2,2-dimethyl-3-[[2-[methyl-(4-propan-2-ylpyrimidin-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutan-1-ol.
What is the SMILES notation for cis-(1S,3R)-2,2-dimethyl-3-[[2-[methyl-(4-propan-2-ylpyrimidin-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutan-1-ol?
The canonical SMILES for cis-(1S,3R)-2,2-dimethyl-3-[[2-[methyl-(4-propan-2-ylpyrimidin-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutan-1-ol is CC(C)c1ncncc1N(C)c1ncc(C(F)(F)F)c(N[C@@H]2C[C@H](O)C2(C)C)n1.
What is the InChIKey of cis-(1S,3R)-2,2-dimethyl-3-[[2-[methyl-(4-propan-2-ylpyrimidin-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutan-1-ol?
The InChIKey is LXVOVZDYCQDSOC-KGLIPLIRSA-N. The full InChI is InChI=1S/C19H25F3N6O/c1-10(2)15-12(8-23-9-25-15)28(5)17-24-7-11(19(20,21)22)16(27-17)26-13-6-14(29)18(13,3)4/h7-10,13-14,29H,6H2,1-5H3,(H,24,26,27)/t13-,14+/m1/s1.
What are the key properties of cis-(1S,3R)-2,2-dimethyl-3-[[2-[methyl-(4-propan-2-ylpyrimidin-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutan-1-ol?
cis-(1S,3R)-2,2-dimethyl-3-[[2-[methyl-(4-propan-2-ylpyrimidin-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutan-1-ol has a molecular weight of 410.44 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-2,2-dimethyl-3-[[2-[methyl-(4-propan-2-ylpyrimidin-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutan-1-ol is sourced from PubChem (CID 118162202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).