2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]ethyl]acetamide

C31H36ClFN6O4 — CID 129078143

IUPAC2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]ethyl]acetamide
SMILESCC(NC(=O)CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)c1cc(F)cc(OCCN(C)C)c1
InChIInChI=1S/C31H36ClFN6O4/c1-19(22-12-23(33)15-25(13-22)43-11-8-38(2)3)35-28(40)18-39-17-21-5-4-20(14-26(21)30(39)41)29-27(32)16-34-31(37-29)36-24-6-9-42-10-7-24/h4-5,12-16,19,24H,6-11,17-18H2,1-3H3,(H,35,40)(H,34,36,37)
InChIKeyDYNSCFACMJYRCU-UHFFFAOYSA-N
MW611.12 g/mol
LogP4.30
Rot. Bonds11

About 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]ethyl]acetamide

2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]ethyl]acetamide (PubChem CID 129078143) has the molecular formula C31H36ClFN6O4 and a molecular weight of 611.12 g/mol. Its IUPAC name is 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]ethyl]acetamide
PubChem CID129078143
Molecular FormulaC31H36ClFN6O4
Molecular Weight611.12 g/mol
Exact Mass610.25
IUPAC Name2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]ethyl]acetamide
SMILESCC(NC(=O)CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)c1cc(F)cc(OCCN(C)C)c1
InChIInChI=1S/C31H36ClFN6O4/c1-19(22-12-23(33)15-25(13-22)43-11-8-38(2)3)35-28(40)18-39-17-21-5-4-20(14-26(21)30(39)41)29-27(32)16-34-31(37-29)36-24-6-9-42-10-7-24/h4-5,12-16,19,24H,6-11,17-18H2,1-3H3,(H,35,40)(H,34,36,37)
InChIKeyDYNSCFACMJYRCU-UHFFFAOYSA-N
XLogP4.30
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.12
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]ethyl]acetamide?
The IUPAC name of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]ethyl]acetamide (CID 129078143) is 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]ethyl]acetamide.
What is the SMILES notation for 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]ethyl]acetamide?
The canonical SMILES for 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]ethyl]acetamide is CC(NC(=O)CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)c1cc(F)cc(OCCN(C)C)c1.
What is the InChIKey of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]ethyl]acetamide?
The InChIKey is DYNSCFACMJYRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClFN6O4/c1-19(22-12-23(33)15-25(13-22)43-11-8-38(2)3)35-28(40)18-39-17-21-5-4-20(14-26(21)30(39)41)29-27(32)16-34-31(37-29)36-24-6-9-42-10-7-24/h4-5,12-16,19,24H,6-11,17-18H2,1-3H3,(H,35,40)(H,34,36,37).
What are the key properties of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]ethyl]acetamide?
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]ethyl]acetamide has a molecular weight of 611.12 g/mol, XLogP of 4.30, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]ethyl]acetamide is sourced from PubChem (CID 129078143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).