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

C32H38ClFN6O5 — CID 129078444

IUPAC(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-2-hydroxyethyl]propanamide
SMILESC[C@H](C(=O)N[C@H](CO)c1cc(F)cc(OCCN(C)C)c1)N1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O
InChIInChI=1S/C32H38ClFN6O5/c1-19(30(42)37-28(18-41)22-12-23(34)15-25(13-22)45-11-8-39(2)3)40-17-21-5-4-20(14-26(21)31(40)43)29-27(33)16-35-32(38-29)36-24-6-9-44-10-7-24/h4-5,12-16,19,24,28,41H,6-11,17-18H2,1-3H3,(H,37,42)(H,35,36,38)/t19-,28-/m1/s1
InChIKeyWAYUBBBDNAECIV-WHLCRQNOSA-N
MW641.14 g/mol
LogP3.66
Rot. Bonds12

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

(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-2-hydroxyethyl]propanamide (PubChem CID 129078444) has the molecular formula C32H38ClFN6O5 and a molecular weight of 641.14 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-[(1S)-1-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-2-hydroxyethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-2-hydroxyethyl]propanamide
PubChem CID129078444
Molecular FormulaC32H38ClFN6O5
Molecular Weight641.14 g/mol
Exact Mass640.26
IUPAC Name(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-2-hydroxyethyl]propanamide
SMILESC[C@H](C(=O)N[C@H](CO)c1cc(F)cc(OCCN(C)C)c1)N1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O
InChIInChI=1S/C32H38ClFN6O5/c1-19(30(42)37-28(18-41)22-12-23(34)15-25(13-22)45-11-8-39(2)3)40-17-21-5-4-20(14-26(21)31(40)43)29-27(33)16-35-32(38-29)36-24-6-9-44-10-7-24/h4-5,12-16,19,24,28,41H,6-11,17-18H2,1-3H3,(H,37,42)(H,35,36,38)/t19-,28-/m1/s1
InChIKeyWAYUBBBDNAECIV-WHLCRQNOSA-N
XLogP3.66
TPSA129.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.14
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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-[(1S)-1-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-2-hydroxyethyl]propanamide?
The IUPAC name of (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-2-hydroxyethyl]propanamide (CID 129078444) is (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-2-hydroxyethyl]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-[(1S)-1-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-2-hydroxyethyl]propanamide?
The canonical SMILES for (2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-2-hydroxyethyl]propanamide is C[C@H](C(=O)N[C@H](CO)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-[(1S)-1-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-2-hydroxyethyl]propanamide?
The InChIKey is WAYUBBBDNAECIV-WHLCRQNOSA-N. The full InChI is InChI=1S/C32H38ClFN6O5/c1-19(30(42)37-28(18-41)22-12-23(34)15-25(13-22)45-11-8-39(2)3)40-17-21-5-4-20(14-26(21)31(40)43)29-27(33)16-35-32(38-29)36-24-6-9-44-10-7-24/h4-5,12-16,19,24,28,41H,6-11,17-18H2,1-3H3,(H,37,42)(H,35,36,38)/t19-,28-/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-[(1S)-1-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-2-hydroxyethyl]propanamide?
(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-2-hydroxyethyl]propanamide has a molecular weight of 641.14 g/mol, XLogP of 3.66, 12 rotatable bonds, 3 hydrogen bond donors, and 9 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-[(1S)-1-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-2-hydroxyethyl]propanamide is sourced from PubChem (CID 129078444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).