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

C19H25F3N6O — CID 118162201

IUPACcis-(1S,3R)-2,2-dimethyl-3-[[2-[(4-propan-2-ylpyrimidin-5-yl)methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutan-1-ol
SMILESCC(C)c1ncncc1CNc1ncc(C(F)(F)F)c(N[C@@H]2C[C@H](O)C2(C)C)n1
InChIInChI=1S/C19H25F3N6O/c1-10(2)15-11(6-23-9-26-15)7-24-17-25-8-12(19(20,21)22)16(28-17)27-13-5-14(29)18(13,3)4/h6,8-10,13-14,29H,5,7H2,1-4H3,(H2,24,25,27,28)/t13-,14+/m1/s1
InChIKeyAOJWPGTVEGMKPX-KGLIPLIRSA-N
MW410.44 g/mol
LogP3.59
Rot. Bonds6

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

cis-(1S,3R)-2,2-dimethyl-3-[[2-[(4-propan-2-ylpyrimidin-5-yl)methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutan-1-ol (PubChem CID 118162201) 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-[(4-propan-2-ylpyrimidin-5-yl)methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutan-1-ol.

Molecular Properties

Compound Namecis-(1S,3R)-2,2-dimethyl-3-[[2-[(4-propan-2-ylpyrimidin-5-yl)methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutan-1-ol
PubChem CID118162201
Molecular FormulaC19H25F3N6O
Molecular Weight410.44 g/mol
Exact Mass410.20
IUPAC Namecis-(1S,3R)-2,2-dimethyl-3-[[2-[(4-propan-2-ylpyrimidin-5-yl)methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutan-1-ol
SMILESCC(C)c1ncncc1CNc1ncc(C(F)(F)F)c(N[C@@H]2C[C@H](O)C2(C)C)n1
InChIInChI=1S/C19H25F3N6O/c1-10(2)15-11(6-23-9-26-15)7-24-17-25-8-12(19(20,21)22)16(28-17)27-13-5-14(29)18(13,3)4/h6,8-10,13-14,29H,5,7H2,1-4H3,(H2,24,25,27,28)/t13-,14+/m1/s1
InChIKeyAOJWPGTVEGMKPX-KGLIPLIRSA-N
XLogP3.59
TPSA95.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze cis-(1S,3R)-2,2-dimethyl-3-[[2-[(4-propan-2-ylpyrimidin-5-yl)methylamino]-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-[(4-propan-2-ylpyrimidin-5-yl)methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutan-1-ol?
The IUPAC name of cis-(1S,3R)-2,2-dimethyl-3-[[2-[(4-propan-2-ylpyrimidin-5-yl)methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutan-1-ol (CID 118162201) is cis-(1S,3R)-2,2-dimethyl-3-[[2-[(4-propan-2-ylpyrimidin-5-yl)methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutan-1-ol.
What is the SMILES notation for cis-(1S,3R)-2,2-dimethyl-3-[[2-[(4-propan-2-ylpyrimidin-5-yl)methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutan-1-ol?
The canonical SMILES for cis-(1S,3R)-2,2-dimethyl-3-[[2-[(4-propan-2-ylpyrimidin-5-yl)methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutan-1-ol is CC(C)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)-2,2-dimethyl-3-[[2-[(4-propan-2-ylpyrimidin-5-yl)methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutan-1-ol?
The InChIKey is AOJWPGTVEGMKPX-KGLIPLIRSA-N. The full InChI is InChI=1S/C19H25F3N6O/c1-10(2)15-11(6-23-9-26-15)7-24-17-25-8-12(19(20,21)22)16(28-17)27-13-5-14(29)18(13,3)4/h6,8-10,13-14,29H,5,7H2,1-4H3,(H2,24,25,27,28)/t13-,14+/m1/s1.
What are the key properties of cis-(1S,3R)-2,2-dimethyl-3-[[2-[(4-propan-2-ylpyrimidin-5-yl)methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutan-1-ol?
cis-(1S,3R)-2,2-dimethyl-3-[[2-[(4-propan-2-ylpyrimidin-5-yl)methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutan-1-ol has a molecular weight of 410.44 g/mol, XLogP of 3.59, 6 rotatable bonds, 3 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-[(4-propan-2-ylpyrimidin-5-yl)methylamino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclobutan-1-ol is sourced from PubChem (CID 118162201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).