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

C27H28ClN5O3 — CID 171773894

IUPACN-[(1R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-1-phenylethyl]acetamide
SMILESCC(=O)N[C@@H](CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)c1ccccc1
InChIInChI=1S/C27H28ClN5O3/c1-17(34)30-24(18-5-3-2-4-6-18)16-33-15-20-8-7-19(13-22(20)26(33)35)25-23(28)14-29-27(32-25)31-21-9-11-36-12-10-21/h2-8,13-14,21,24H,9-12,15-16H2,1H3,(H,30,34)(H,29,31,32)/t24-/m0/s1
InChIKeyMUZQLMYFPCWHPT-DEOSSOPVSA-N
MW506.01 g/mol
LogP4.22
Rot. Bonds7

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

N-[(1R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-1-phenylethyl]acetamide (PubChem CID 171773894) has the molecular formula C27H28ClN5O3 and a molecular weight of 506.01 g/mol. Its IUPAC name is N-[(1R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-1-phenylethyl]acetamide.

Molecular Properties

Compound NameN-[(1R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-1-phenylethyl]acetamide
PubChem CID171773894
Molecular FormulaC27H28ClN5O3
Molecular Weight506.01 g/mol
Exact Mass505.19
IUPAC NameN-[(1R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-1-phenylethyl]acetamide
SMILESCC(=O)N[C@@H](CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)c1ccccc1
InChIInChI=1S/C27H28ClN5O3/c1-17(34)30-24(18-5-3-2-4-6-18)16-33-15-20-8-7-19(13-22(20)26(33)35)25-23(28)14-29-27(32-25)31-21-9-11-36-12-10-21/h2-8,13-14,21,24H,9-12,15-16H2,1H3,(H,30,34)(H,29,31,32)/t24-/m0/s1
InChIKeyMUZQLMYFPCWHPT-DEOSSOPVSA-N
XLogP4.22
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.01
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-1-phenylethyl]acetamide?
The IUPAC name of N-[(1R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-1-phenylethyl]acetamide (CID 171773894) is N-[(1R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-1-phenylethyl]acetamide.
What is the SMILES notation for N-[(1R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-1-phenylethyl]acetamide?
The canonical SMILES for N-[(1R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-1-phenylethyl]acetamide is CC(=O)N[C@@H](CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)c1ccccc1.
What is the InChIKey of N-[(1R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-1-phenylethyl]acetamide?
The InChIKey is MUZQLMYFPCWHPT-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H28ClN5O3/c1-17(34)30-24(18-5-3-2-4-6-18)16-33-15-20-8-7-19(13-22(20)26(33)35)25-23(28)14-29-27(32-25)31-21-9-11-36-12-10-21/h2-8,13-14,21,24H,9-12,15-16H2,1H3,(H,30,34)(H,29,31,32)/t24-/m0/s1.
What are the key properties of N-[(1R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-1-phenylethyl]acetamide?
N-[(1R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-1-phenylethyl]acetamide has a molecular weight of 506.01 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-1-phenylethyl]acetamide is sourced from PubChem (CID 171773894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).