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

C32H38ClFN6O4 — CID 129078141

IUPAC(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]ethyl]propanamide
SMILESC[C@H](C(=O)N[C@H](C)c1cc(F)cc(OCCN(C)C)c1)N1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O
InChIInChI=1S/C32H38ClFN6O4/c1-19(23-13-24(34)16-26(14-23)44-12-9-39(3)4)36-30(41)20(2)40-18-22-6-5-21(15-27(22)31(40)42)29-28(33)17-35-32(38-29)37-25-7-10-43-11-8-25/h5-6,13-17,19-20,25H,7-12,18H2,1-4H3,(H,36,41)(H,35,37,38)/t19-,20-/m1/s1
InChIKeyLBUSGVWRHHTECG-WOJBJXKFSA-N
MW625.15 g/mol
LogP4.69
Rot. Bonds11

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

(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]ethyl]propanamide (PubChem CID 129078141) has the molecular formula C32H38ClFN6O4 and a molecular weight of 625.15 g/mol. Its IUPAC name is (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]ethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]ethyl]propanamide
PubChem CID129078141
Molecular FormulaC32H38ClFN6O4
Molecular Weight625.15 g/mol
Exact Mass624.26
IUPAC Name(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]ethyl]propanamide
SMILESC[C@H](C(=O)N[C@H](C)c1cc(F)cc(OCCN(C)C)c1)N1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O
InChIInChI=1S/C32H38ClFN6O4/c1-19(23-13-24(34)16-26(14-23)44-12-9-39(3)4)36-30(41)20(2)40-18-22-6-5-21(15-27(22)31(40)42)29-28(33)17-35-32(38-29)37-25-7-10-43-11-8-25/h5-6,13-17,19-20,25H,7-12,18H2,1-4H3,(H,36,41)(H,35,37,38)/t19-,20-/m1/s1
InChIKeyLBUSGVWRHHTECG-WOJBJXKFSA-N
XLogP4.69
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.15
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]ethyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]ethyl]propanamide?
The IUPAC name of (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]ethyl]propanamide (CID 129078141) is (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]ethyl]propanamide.
What is the SMILES notation for (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]ethyl]propanamide?
The canonical SMILES for (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]ethyl]propanamide is C[C@H](C(=O)N[C@H](C)c1cc(F)cc(OCCN(C)C)c1)N1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O.
What is the InChIKey of (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]ethyl]propanamide?
The InChIKey is LBUSGVWRHHTECG-WOJBJXKFSA-N. The full InChI is InChI=1S/C32H38ClFN6O4/c1-19(23-13-24(34)16-26(14-23)44-12-9-39(3)4)36-30(41)20(2)40-18-22-6-5-21(15-27(22)31(40)42)29-28(33)17-35-32(38-29)37-25-7-10-43-11-8-25/h5-6,13-17,19-20,25H,7-12,18H2,1-4H3,(H,36,41)(H,35,37,38)/t19-,20-/m1/s1.
What are the key properties of (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]ethyl]propanamide?
(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]ethyl]propanamide has a molecular weight of 625.15 g/mol, XLogP of 4.69, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]ethyl]propanamide is sourced from PubChem (CID 129078141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).