cis-(1S,3R)-3-[[2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclobutan-1-ol

C19H24F4N6O — CID 118162241

IUPACcis-(1S,3R)-3-[[2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclobutan-1-ol
SMILESCC(C)(F)c1ncncc1CNc1ncc(C(F)(F)F)c(N[C@@H]2C[C@H](O)C2(C)C)n1
InChIInChI=1S/C19H24F4N6O/c1-17(2)12(5-13(17)30)28-15-11(19(21,22)23)8-26-16(29-15)25-7-10-6-24-9-27-14(10)18(3,4)20/h6,8-9,12-13,30H,5,7H2,1-4H3,(H2,25,26,28,29)/t12-,13+/m1/s1
InChIKeyJJVOEANEIMRXES-OLZOCXBDSA-N
MW428.43 g/mol
LogP3.67
Rot. Bonds6

About cis-(1S,3R)-3-[[2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclobutan-1-ol

cis-(1S,3R)-3-[[2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclobutan-1-ol (PubChem CID 118162241) has the molecular formula C19H24F4N6O and a molecular weight of 428.43 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclobutan-1-ol.

Molecular Properties

Compound Namecis-(1S,3R)-3-[[2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclobutan-1-ol
PubChem CID118162241
Molecular FormulaC19H24F4N6O
Molecular Weight428.43 g/mol
Exact Mass428.19
IUPAC Namecis-(1S,3R)-3-[[2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclobutan-1-ol
SMILESCC(C)(F)c1ncncc1CNc1ncc(C(F)(F)F)c(N[C@@H]2C[C@H](O)C2(C)C)n1
InChIInChI=1S/C19H24F4N6O/c1-17(2)12(5-13(17)30)28-15-11(19(21,22)23)8-26-16(29-15)25-7-10-6-24-9-27-14(10)18(3,4)20/h6,8-9,12-13,30H,5,7H2,1-4H3,(H2,25,26,28,29)/t12-,13+/m1/s1
InChIKeyJJVOEANEIMRXES-OLZOCXBDSA-N
XLogP3.67
TPSA95.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.43
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze cis-(1S,3R)-3-[[2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclobutan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclobutan-1-ol?
The IUPAC name of cis-(1S,3R)-3-[[2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclobutan-1-ol (CID 118162241) is cis-(1S,3R)-3-[[2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclobutan-1-ol.
What is the SMILES notation for cis-(1S,3R)-3-[[2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclobutan-1-ol?
The canonical SMILES for cis-(1S,3R)-3-[[2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclobutan-1-ol is CC(C)(F)c1ncncc1CNc1ncc(C(F)(F)F)c(N[C@@H]2C[C@H](O)C2(C)C)n1.
What is the InChIKey of cis-(1S,3R)-3-[[2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclobutan-1-ol?
The InChIKey is JJVOEANEIMRXES-OLZOCXBDSA-N. The full InChI is InChI=1S/C19H24F4N6O/c1-17(2)12(5-13(17)30)28-15-11(19(21,22)23)8-26-16(29-15)25-7-10-6-24-9-27-14(10)18(3,4)20/h6,8-9,12-13,30H,5,7H2,1-4H3,(H2,25,26,28,29)/t12-,13+/m1/s1.
What are the key properties of cis-(1S,3R)-3-[[2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclobutan-1-ol?
cis-(1S,3R)-3-[[2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclobutan-1-ol has a molecular weight of 428.43 g/mol, XLogP of 3.67, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[[2-[[4-(2-fluoropropan-2-yl)pyrimidin-5-yl]methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,2-dimethylcyclobutan-1-ol is sourced from PubChem (CID 118162241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).