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

C28H28ClN5O5 — CID 129078011

IUPACN-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetamide
SMILESC[C@@H](NC(=O)CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C28H28ClN5O5/c1-16(17-4-5-23-24(11-17)39-15-38-23)31-25(35)14-34-13-19-3-2-18(10-21(19)27(34)36)26-22(29)12-30-28(33-26)32-20-6-8-37-9-7-20/h2-5,10-12,16,20H,6-9,13-15H2,1H3,(H,31,35)(H,30,32,33)/t16-/m1/s1
InChIKeyPQRMYZDCZKJIKN-MRXNPFEDSA-N
MW550.02 g/mol
LogP3.95
Rot. Bonds7

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

N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetamide (PubChem CID 129078011) has the molecular formula C28H28ClN5O5 and a molecular weight of 550.02 g/mol. Its IUPAC name is N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetamide
PubChem CID129078011
Molecular FormulaC28H28ClN5O5
Molecular Weight550.02 g/mol
Exact Mass549.18
IUPAC NameN-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetamide
SMILESC[C@@H](NC(=O)CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C28H28ClN5O5/c1-16(17-4-5-23-24(11-17)39-15-38-23)31-25(35)14-34-13-19-3-2-18(10-21(19)27(34)36)26-22(29)12-30-28(33-26)32-20-6-8-37-9-7-20/h2-5,10-12,16,20H,6-9,13-15H2,1H3,(H,31,35)(H,30,32,33)/t16-/m1/s1
InChIKeyPQRMYZDCZKJIKN-MRXNPFEDSA-N
XLogP3.95
TPSA114.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.02
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetamide?
The IUPAC name of N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetamide (CID 129078011) is N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetamide.
What is the SMILES notation for N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetamide?
The canonical SMILES for N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetamide is C[C@@H](NC(=O)CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetamide?
The InChIKey is PQRMYZDCZKJIKN-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H28ClN5O5/c1-16(17-4-5-23-24(11-17)39-15-38-23)31-25(35)14-34-13-19-3-2-18(10-21(19)27(34)36)26-22(29)12-30-28(33-26)32-20-6-8-37-9-7-20/h2-5,10-12,16,20H,6-9,13-15H2,1H3,(H,31,35)(H,30,32,33)/t16-/m1/s1.
What are the key properties of N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetamide?
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetamide has a molecular weight of 550.02 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetamide is sourced from PubChem (CID 129078011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).