6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-[(3S)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-3H-isoindol-1-one

C24H28ClN5O4 — CID 129077791

IUPAC6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-[(3S)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-3H-isoindol-1-one
SMILESO=C(CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)N1CCC[C@H](O)C1
InChIInChI=1S/C24H28ClN5O4/c25-20-11-26-24(27-17-5-8-34-9-6-17)28-22(20)15-3-4-16-12-30(23(33)19(16)10-15)14-21(32)29-7-1-2-18(31)13-29/h3-4,10-11,17-18,31H,1-2,5-9,12-14H2,(H,26,27,28)/t18-/m0/s1
InChIKeyCTCVPLCDXKBYCY-SFHVURJKSA-N
MW485.97 g/mol
LogP2.33
Rot. Bonds5

About 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-[(3S)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-3H-isoindol-1-one

6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-[(3S)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-3H-isoindol-1-one (PubChem CID 129077791) has the molecular formula C24H28ClN5O4 and a molecular weight of 485.97 g/mol. Its IUPAC name is 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-[(3S)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-[(3S)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-3H-isoindol-1-one
PubChem CID129077791
Molecular FormulaC24H28ClN5O4
Molecular Weight485.97 g/mol
Exact Mass485.18
IUPAC Name6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-[(3S)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-3H-isoindol-1-one
SMILESO=C(CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)N1CCC[C@H](O)C1
InChIInChI=1S/C24H28ClN5O4/c25-20-11-26-24(27-17-5-8-34-9-6-17)28-22(20)15-3-4-16-12-30(23(33)19(16)10-15)14-21(32)29-7-1-2-18(31)13-29/h3-4,10-11,17-18,31H,1-2,5-9,12-14H2,(H,26,27,28)/t18-/m0/s1
InChIKeyCTCVPLCDXKBYCY-SFHVURJKSA-N
XLogP2.33
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.97
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-[(3S)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-3H-isoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-[(3S)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-3H-isoindol-1-one?
The IUPAC name of 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-[(3S)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-3H-isoindol-1-one (CID 129077791) is 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-[(3S)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-3H-isoindol-1-one.
What is the SMILES notation for 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-[(3S)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-3H-isoindol-1-one?
The canonical SMILES for 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-[(3S)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-3H-isoindol-1-one is O=C(CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)N1CCC[C@H](O)C1.
What is the InChIKey of 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-[(3S)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-3H-isoindol-1-one?
The InChIKey is CTCVPLCDXKBYCY-SFHVURJKSA-N. The full InChI is InChI=1S/C24H28ClN5O4/c25-20-11-26-24(27-17-5-8-34-9-6-17)28-22(20)15-3-4-16-12-30(23(33)19(16)10-15)14-21(32)29-7-1-2-18(31)13-29/h3-4,10-11,17-18,31H,1-2,5-9,12-14H2,(H,26,27,28)/t18-/m0/s1.
What are the key properties of 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-[(3S)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-3H-isoindol-1-one?
6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-[(3S)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-3H-isoindol-1-one has a molecular weight of 485.97 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-[(3S)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-3H-isoindol-1-one is sourced from PubChem (CID 129077791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).