3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol

C22H23N7O — CID 121357753

IUPAC3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC4CC(O)C4)n3)c2)cn1
InChIInChI=1S/C22H23N7O/c1-28-12-16(9-24-28)14-4-3-5-15(6-14)21-23-11-20(17-10-25-29(2)13-17)22(27-21)26-18-7-19(30)8-18/h3-6,9-13,18-19,30H,7-8H2,1-2H3,(H,23,26,27)
InChIKeyRWRVISCWYIIYAX-UHFFFAOYSA-N
MW401.47 g/mol
LogP2.88
Rot. Bonds5

About 3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol

3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol (PubChem CID 121357753) has the molecular formula C22H23N7O and a molecular weight of 401.47 g/mol. Its IUPAC name is 3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol
PubChem CID121357753
Molecular FormulaC22H23N7O
Molecular Weight401.47 g/mol
Exact Mass401.20
IUPAC Name3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC4CC(O)C4)n3)c2)cn1
InChIInChI=1S/C22H23N7O/c1-28-12-16(9-24-28)14-4-3-5-15(6-14)21-23-11-20(17-10-25-29(2)13-17)22(27-21)26-18-7-19(30)8-18/h3-6,9-13,18-19,30H,7-8H2,1-2H3,(H,23,26,27)
InChIKeyRWRVISCWYIIYAX-UHFFFAOYSA-N
XLogP2.88
TPSA93.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol?
The IUPAC name of 3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol (CID 121357753) is 3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol.
What is the SMILES notation for 3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol?
The canonical SMILES for 3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol is Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC4CC(O)C4)n3)c2)cn1.
What is the InChIKey of 3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol?
The InChIKey is RWRVISCWYIIYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O/c1-28-12-16(9-24-28)14-4-3-5-15(6-14)21-23-11-20(17-10-25-29(2)13-17)22(27-21)26-18-7-19(30)8-18/h3-6,9-13,18-19,30H,7-8H2,1-2H3,(H,23,26,27).
What are the key properties of 3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol?
3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol has a molecular weight of 401.47 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol is sourced from PubChem (CID 121357753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).