6-[5-chloro-2-(cyclohexylamino)pyrimidin-4-yl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3H-isoindol-1-one

C29H30ClN5O2 — CID 129077697

IUPAC6-[5-chloro-2-(cyclohexylamino)pyrimidin-4-yl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3H-isoindol-1-one
SMILESO=C(CN1Cc2ccc(-c3nc(NC4CCCCC4)ncc3Cl)cc2C1=O)N1CCc2ccccc2C1
InChIInChI=1S/C29H30ClN5O2/c30-25-15-31-29(32-23-8-2-1-3-9-23)33-27(25)20-10-11-22-17-35(28(37)24(22)14-20)18-26(36)34-13-12-19-6-4-5-7-21(19)16-34/h4-7,10-11,14-15,23H,1-3,8-9,12-13,16-18H2,(H,31,32,33)
InChIKeyFDTUDVAPGQZJQZ-UHFFFAOYSA-N
MW516.05 g/mol
LogP5.08
Rot. Bonds5

About 6-[5-chloro-2-(cyclohexylamino)pyrimidin-4-yl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3H-isoindol-1-one

6-[5-chloro-2-(cyclohexylamino)pyrimidin-4-yl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3H-isoindol-1-one (PubChem CID 129077697) has the molecular formula C29H30ClN5O2 and a molecular weight of 516.05 g/mol. Its IUPAC name is 6-[5-chloro-2-(cyclohexylamino)pyrimidin-4-yl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[5-chloro-2-(cyclohexylamino)pyrimidin-4-yl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3H-isoindol-1-one
PubChem CID129077697
Molecular FormulaC29H30ClN5O2
Molecular Weight516.05 g/mol
Exact Mass515.21
IUPAC Name6-[5-chloro-2-(cyclohexylamino)pyrimidin-4-yl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3H-isoindol-1-one
SMILESO=C(CN1Cc2ccc(-c3nc(NC4CCCCC4)ncc3Cl)cc2C1=O)N1CCc2ccccc2C1
InChIInChI=1S/C29H30ClN5O2/c30-25-15-31-29(32-23-8-2-1-3-9-23)33-27(25)20-10-11-22-17-35(28(37)24(22)14-20)18-26(36)34-13-12-19-6-4-5-7-21(19)16-34/h4-7,10-11,14-15,23H,1-3,8-9,12-13,16-18H2,(H,31,32,33)
InChIKeyFDTUDVAPGQZJQZ-UHFFFAOYSA-N
XLogP5.08
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.05
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[5-chloro-2-(cyclohexylamino)pyrimidin-4-yl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3H-isoindol-1-one?
The IUPAC name of 6-[5-chloro-2-(cyclohexylamino)pyrimidin-4-yl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3H-isoindol-1-one (CID 129077697) is 6-[5-chloro-2-(cyclohexylamino)pyrimidin-4-yl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3H-isoindol-1-one.
What is the SMILES notation for 6-[5-chloro-2-(cyclohexylamino)pyrimidin-4-yl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3H-isoindol-1-one?
The canonical SMILES for 6-[5-chloro-2-(cyclohexylamino)pyrimidin-4-yl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3H-isoindol-1-one is O=C(CN1Cc2ccc(-c3nc(NC4CCCCC4)ncc3Cl)cc2C1=O)N1CCc2ccccc2C1.
What is the InChIKey of 6-[5-chloro-2-(cyclohexylamino)pyrimidin-4-yl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3H-isoindol-1-one?
The InChIKey is FDTUDVAPGQZJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN5O2/c30-25-15-31-29(32-23-8-2-1-3-9-23)33-27(25)20-10-11-22-17-35(28(37)24(22)14-20)18-26(36)34-13-12-19-6-4-5-7-21(19)16-34/h4-7,10-11,14-15,23H,1-3,8-9,12-13,16-18H2,(H,31,32,33).
What are the key properties of 6-[5-chloro-2-(cyclohexylamino)pyrimidin-4-yl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3H-isoindol-1-one?
6-[5-chloro-2-(cyclohexylamino)pyrimidin-4-yl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3H-isoindol-1-one has a molecular weight of 516.05 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-chloro-2-(cyclohexylamino)pyrimidin-4-yl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3H-isoindol-1-one is sourced from PubChem (CID 129077697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).