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

C31H34F3N5O3 — CID 58234613

IUPAC4-amino-2-(oxan-4-ylmethoxy)-7-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-3-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESNc1nc(OCC2CCOCC2)nc2c1CC(=O)N2Cc1ccc(-c2ccc(CN3CCCC3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C31H34F3N5O3/c32-31(33,34)26-15-22(5-8-24(26)23-6-3-20(4-7-23)17-38-11-1-2-12-38)18-39-27(40)16-25-28(35)36-30(37-29(25)39)42-19-21-9-13-41-14-10-21/h3-8,15,21H,1-2,9-14,16-19H2,(H2,35,36,37)
InChIKeyOHPRQFDXFWMKAM-UHFFFAOYSA-N
MW581.64 g/mol
LogP5.24
Rot. Bonds8

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

4-amino-2-(oxan-4-ylmethoxy)-7-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-3-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 58234613) 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-[4-(pyrrolidin-1-ylmethyl)phenyl]-3-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-(oxan-4-ylmethoxy)-7-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-3-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID58234613
Molecular FormulaC31H34F3N5O3
Molecular Weight581.64 g/mol
Exact Mass581.26
IUPAC Name4-amino-2-(oxan-4-ylmethoxy)-7-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-3-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESNc1nc(OCC2CCOCC2)nc2c1CC(=O)N2Cc1ccc(-c2ccc(CN3CCCC3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C31H34F3N5O3/c32-31(33,34)26-15-22(5-8-24(26)23-6-3-20(4-7-23)17-38-11-1-2-12-38)18-39-27(40)16-25-28(35)36-30(37-29(25)39)42-19-21-9-13-41-14-10-21/h3-8,15,21H,1-2,9-14,16-19H2,(H2,35,36,37)
InChIKeyOHPRQFDXFWMKAM-UHFFFAOYSA-N
XLogP5.24
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.64
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

4-amino-7-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58130020
4-amino-2-(2-methoxyethoxy)-7-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-3-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58234470
4-amino-7-[[3-fluoro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58234478
4-amino-7-[[2-fluoro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58234486
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
4-amino-2-(2-methoxyethoxy)-7-[[4-[3-(pyrrolidin-1-ylmethyl)phenyl]-3-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58234557
4-amino-2-(2-methoxyethoxy)-7-[[4-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58234594
4-amino-2-butoxy-7-[[4-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58234611
6-amino-2-(oxan-4-ylmethoxy)-9-[[4-[3-(pyrrolidin-1-ylmethyl)phenyl]-3-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one
CID 68378084
N-[6-amino-5-(methylamino)-2-(oxan-4-ylmethoxy)pyrimidin-4-yl]-N-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-3-(trifluoromethyl)phenyl]methyl]formamide
CID 88958868
6-amino-2-(2-methoxyethoxy)-9-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-3-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one
CID 89742381
6-amino-9-[[3-(fluoromethyl)-4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-2-(oxan-4-ylmethoxy)-7H-purin-8-one
CID 89742402

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(oxan-4-ylmethoxy)-7-[[4-[4-(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-[4-(pyrrolidin-1-ylmethyl)phenyl]-3-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 58234613) is 4-amino-2-(oxan-4-ylmethoxy)-7-[[4-[4-(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-[4-(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-[4-(pyrrolidin-1-ylmethyl)phenyl]-3-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is Nc1nc(OCC2CCOCC2)nc2c1CC(=O)N2Cc1ccc(-c2ccc(CN3CCCC3)cc2)c(C(F)(F)F)c1.
What is the InChIKey of 4-amino-2-(oxan-4-ylmethoxy)-7-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-3-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is OHPRQFDXFWMKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N5O3/c32-31(33,34)26-15-22(5-8-24(26)23-6-3-20(4-7-23)17-38-11-1-2-12-38)18-39-27(40)16-25-28(35)36-30(37-29(25)39)42-19-21-9-13-41-14-10-21/h3-8,15,21H,1-2,9-14,16-19H2,(H2,35,36,37).
What are the key properties of 4-amino-2-(oxan-4-ylmethoxy)-7-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]-3-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-2-(oxan-4-ylmethoxy)-7-[[4-[4-(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-[4-(pyrrolidin-1-ylmethyl)phenyl]-3-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 58234613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).