4-amino-2-(oxan-4-ylmethoxy)-7-[[4-[3-(pyrrolidin-1-ylmethyl)phenyl]-3-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

C31H34F3N5O3 — CID 58234507

About 4-amino-2-(oxan-4-ylmethoxy)-7-[[4-[3-(pyrrolidin-1-ylmethyl)phenyl]-3-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

4-amino-2-(oxan-4-ylmethoxy)-7-[[4-[3-(pyrrolidin-1-ylmethyl)phenyl]-3-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 58234507) has the molecular formula C31H34F3N5O3 and a molecular weight of 581.64 g/mol. Its IUPAC name is 4-amino-2-(oxan-4-ylmethoxy)-7-[[4-[3-(pyrrolidin-1-ylmethyl)phenyl]-3-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-amino-2-(oxan-4-ylmethoxy)-7-[[4-[3-(pyrrolidin-1-ylmethyl)phenyl]-3-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 58234507
• Molecular Formula: C31H34F3N5O3
• Molecular Weight: 581.64 g/mol
• Exact Mass: 581.26
• IUPAC Name: 4-amino-2-(oxan-4-ylmethoxy)-7-[[4-[3-(pyrrolidin-1-ylmethyl)phenyl]-3-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: Nc1nc(OCC2CCOCC2)nc2c1CC(=O)N2Cc1ccc(-c2cccc(CN3CCCC3)c2)c(C(F)(F)F)c1
• InChI: InChI=1S/C31H34F3N5O3/c32-31(33,34)26-15-22(6-7-24(26)23-5-3-4-21(14-23)17-38-10-1-2-11-38)18-39-27(40)16-25-28(35)36-30(37-29(25)39)42-19-20-8-12-41-13-9-20/h3-7,14-15,20H,1-2,8-13,16-19H2,(H2,35,36,37)
• InChIKey: HNNVTNOWHYBWQV-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 93.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.64
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(oxan-4-ylmethoxy)-7-[[4-[3-(pyrrolidin-1-ylmethyl)phenyl]-3-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?

The IUPAC name of 4-amino-2-(oxan-4-ylmethoxy)-7-[[4-[3-(pyrrolidin-1-ylmethyl)phenyl]-3-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 58234507) is 4-amino-2-(oxan-4-ylmethoxy)-7-[[4-[3-(pyrrolidin-1-ylmethyl)phenyl]-3-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

What is the SMILES notation for 4-amino-2-(oxan-4-ylmethoxy)-7-[[4-[3-(pyrrolidin-1-ylmethyl)phenyl]-3-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?

The canonical SMILES for 4-amino-2-(oxan-4-ylmethoxy)-7-[[4-[3-(pyrrolidin-1-ylmethyl)phenyl]-3-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is Nc1nc(OCC2CCOCC2)nc2c1CC(=O)N2Cc1ccc(-c2cccc(CN3CCCC3)c2)c(C(F)(F)F)c1.

What is the InChIKey of 4-amino-2-(oxan-4-ylmethoxy)-7-[[4-[3-(pyrrolidin-1-ylmethyl)phenyl]-3-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?

The InChIKey is HNNVTNOWHYBWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N5O3/c32-31(33,34)26-15-22(6-7-24(26)23-5-3-4-21(14-23)17-38-10-1-2-11-38)18-39-27(40)16-25-28(35)36-30(37-29(25)39)42-19-20-8-12-41-13-9-20/h3-7,14-15,20H,1-2,8-13,16-19H2,(H2,35,36,37).

What are the key properties of 4-amino-2-(oxan-4-ylmethoxy)-7-[[4-[3-(pyrrolidin-1-ylmethyl)phenyl]-3-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?

4-amino-2-(oxan-4-ylmethoxy)-7-[[4-[3-(pyrrolidin-1-ylmethyl)phenyl]-3-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 581.64 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-(oxan-4-ylmethoxy)-7-[[4-[3-(pyrrolidin-1-ylmethyl)phenyl]-3-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 58234507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).