2-[1-[4-[6-[(cyclobutylamino)methyl]-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

C30H33F3N10O — CID 71257274

About 2-[1-[4-[6-[(cyclobutylamino)methyl]-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[1-[4-[6-[(cyclobutylamino)methyl]-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 71257274) has the molecular formula C30H33F3N10O and a molecular weight of 606.66 g/mol. Its IUPAC name is 2-[1-[4-[6-[(cyclobutylamino)methyl]-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-[4-[6-[(cyclobutylamino)methyl]-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 71257274
• Molecular Formula: C30H33F3N10O
• Molecular Weight: 606.66 g/mol
• Exact Mass: 606.28
• IUPAC Name: 2-[1-[4-[6-[(cyclobutylamino)methyl]-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
• SMILES: N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCC(Oc3cc(CNC4CCC4)nc(C(F)(F)F)n3)CC2)C1
• InChI: InChI=1S/C30H33F3N10O/c31-30(32,33)28-40-21(14-36-20-2-1-3-20)12-25(41-28)44-23-6-4-22(5-7-23)42-16-29(17-42,9-10-34)43-15-19(13-39-43)26-24-8-11-35-27(24)38-18-37-26/h8,11-13,15,18,20,22-23,36H,1-7,9,14,16-17H2,(H,35,37,38)
• InChIKey: BLTAUCIVDQUSEX-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 133.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.66
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[6-[(cyclobutylamino)methyl]-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The IUPAC name of 2-[1-[4-[6-[(cyclobutylamino)methyl]-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 71257274) is 2-[1-[4-[6-[(cyclobutylamino)methyl]-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.

What is the SMILES notation for 2-[1-[4-[6-[(cyclobutylamino)methyl]-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The canonical SMILES for 2-[1-[4-[6-[(cyclobutylamino)methyl]-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCC(Oc3cc(CNC4CCC4)nc(C(F)(F)F)n3)CC2)C1.

What is the InChIKey of 2-[1-[4-[6-[(cyclobutylamino)methyl]-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The InChIKey is BLTAUCIVDQUSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N10O/c31-30(32,33)28-40-21(14-36-20-2-1-3-20)12-25(41-28)44-23-6-4-22(5-7-23)42-16-29(17-42,9-10-34)43-15-19(13-39-43)26-24-8-11-35-27(24)38-18-37-26/h8,11-13,15,18,20,22-23,36H,1-7,9,14,16-17H2,(H,35,37,38).

What are the key properties of 2-[1-[4-[6-[(cyclobutylamino)methyl]-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?

2-[1-[4-[6-[(cyclobutylamino)methyl]-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 606.66 g/mol, XLogP of 4.59, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-[6-[(cyclobutylamino)methyl]-2-(trifluoromethyl)pyrimidin-4-yl]oxycyclohexyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 71257274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).