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

C29H32ClN5O3 — CID 129077288

IUPAC2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(2-phenylbutan-2-yl)acetamide
SMILESCCC(C)(NC(=O)CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)c1ccccc1
InChIInChI=1S/C29H32ClN5O3/c1-3-29(2,21-7-5-4-6-8-21)34-25(36)18-35-17-20-10-9-19(15-23(20)27(35)37)26-24(30)16-31-28(33-26)32-22-11-13-38-14-12-22/h4-10,15-16,22H,3,11-14,17-18H2,1-2H3,(H,34,36)(H,31,32,33)
InChIKeyLOGOVJBIOHHYCZ-UHFFFAOYSA-N
MW534.06 g/mol
LogP4.79
Rot. Bonds8

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

2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(2-phenylbutan-2-yl)acetamide (PubChem CID 129077288) has the molecular formula C29H32ClN5O3 and a molecular weight of 534.06 g/mol. Its IUPAC name is 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(2-phenylbutan-2-yl)acetamide.

Molecular Properties

Compound Name2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(2-phenylbutan-2-yl)acetamide
PubChem CID129077288
Molecular FormulaC29H32ClN5O3
Molecular Weight534.06 g/mol
Exact Mass533.22
IUPAC Name2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(2-phenylbutan-2-yl)acetamide
SMILESCCC(C)(NC(=O)CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)c1ccccc1
InChIInChI=1S/C29H32ClN5O3/c1-3-29(2,21-7-5-4-6-8-21)34-25(36)18-35-17-20-10-9-19(15-23(20)27(35)37)26-24(30)16-31-28(33-26)32-22-11-13-38-14-12-22/h4-10,15-16,22H,3,11-14,17-18H2,1-2H3,(H,34,36)(H,31,32,33)
InChIKeyLOGOVJBIOHHYCZ-UHFFFAOYSA-N
XLogP4.79
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.06
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-(2-phenylbutan-2-yl)acetamide?
The IUPAC name of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(2-phenylbutan-2-yl)acetamide (CID 129077288) is 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(2-phenylbutan-2-yl)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-(2-phenylbutan-2-yl)acetamide?
The canonical SMILES for 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(2-phenylbutan-2-yl)acetamide is CCC(C)(NC(=O)CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)c1ccccc1.
What is the InChIKey of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(2-phenylbutan-2-yl)acetamide?
The InChIKey is LOGOVJBIOHHYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN5O3/c1-3-29(2,21-7-5-4-6-8-21)34-25(36)18-35-17-20-10-9-19(15-23(20)27(35)37)26-24(30)16-31-28(33-26)32-22-11-13-38-14-12-22/h4-10,15-16,22H,3,11-14,17-18H2,1-2H3,(H,34,36)(H,31,32,33).
What are the key properties of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(2-phenylbutan-2-yl)acetamide?
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(2-phenylbutan-2-yl)acetamide has a molecular weight of 534.06 g/mol, XLogP of 4.79, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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-(2-phenylbutan-2-yl)acetamide is sourced from PubChem (CID 129077288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).