N-(3,3-difluorocyclobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;bis(3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol)

About N-(3,3-difluorocyclobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;bis(3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol)

N-(3,3-difluorocyclobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;bis(3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol) (PubChem CID 158395721) has the molecular formula C66H67F2N21O2 and a molecular weight of 1224.40 g/mol. Its IUPAC name is N-(3,3-difluorocyclobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;bis(3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol).

Molecular Properties

Compound Name	N-(3,3-difluorocyclobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;bis(3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol)
PubChem CID	158395721
Molecular Formula	C66H67F2N21O2
Molecular Weight	1224.40 g/mol
Exact Mass	1223.58
IUPAC Name	N-(3,3-difluorocyclobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;bis(3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol)
SMILES	Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC4CC(F)(F)C4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC4CC(O)C4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC4CC(O)C4)n3)c2)cn1
InChI	InChI=1S/C22H21F2N7.2C22H23N7O/c1-30-12-16(9-26-30)14-4-3-5-15(6-14)20-25-11-19(17-10-27-31(2)13-17)21(29-20)28-18-7-22(23,24)8-18;21-28-12-16(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/h3-6,9-13,18H,7-8H2,1-2H3,(H,25,28,29);23-6,9-13,18-19,30H,7-8H2,1-2H3,(H,23,26,27)
InChIKey	GXNCYONWVALZBZ-UHFFFAOYSA-N
XLogP	9.91
TPSA	260.81 Å²
H-Bond Donors	5
H-Bond Acceptors	23
Rotatable Bonds	15
Heavy Atoms	91
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1224.40
LogP ≤ 5	9.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-(3,3-difluorocyclobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;bis(3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol)?

The IUPAC name of N-(3,3-difluorocyclobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;bis(3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol) (CID 158395721) is N-(3,3-difluorocyclobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;bis(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 N-(3,3-difluorocyclobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;bis(3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol)?

The canonical SMILES for N-(3,3-difluorocyclobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;bis(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(F)(F)C4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC4CC(O)C4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC4CC(O)C4)n3)c2)cn1.

What is the InChIKey of N-(3,3-difluorocyclobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;bis(3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol)?

The InChIKey is GXNCYONWVALZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N7.2C22H23N7O/c1-30-12-16(9-26-30)14-4-3-5-15(6-14)20-25-11-19(17-10-27-31(2)13-17)21(29-20)28-18-7-22(23,24)8-18;2*1-28-12-16(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/h3-6,9-13,18H,7-8H2,1-2H3,(H,25,28,29);2*3-6,9-13,18-19,30H,7-8H2,1-2H3,(H,23,26,27).

What are the key properties of N-(3,3-difluorocyclobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;bis(3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol)?

N-(3,3-difluorocyclobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;bis(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 1224.40 g/mol, XLogP of 9.91, 15 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,3-difluorocyclobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;bis(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 158395721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

About N-(3,3-difluorocyclobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;bis(3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol)

Molecular Properties

Lipinski Rule of Five

Analyze N-(3,3-difluorocyclobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;bis(3-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol) with MolForge

Related Compounds

Frequently Asked Questions