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

C31H35ClN6O2 — CID 129053359

IUPAC6-[5-chloro-2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-4-yl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3H-isoindol-1-one
SMILESCN(C)C1CCC(Nc2ncc(Cl)c(-c3ccc4c(c3)C(=O)N(CC(=O)N3CCc5ccccc5C3)C4)n2)CC1
InChIInChI=1S/C31H35ClN6O2/c1-36(2)25-11-9-24(10-12-25)34-31-33-16-27(32)29(35-31)21-7-8-23-18-38(30(40)26(23)15-21)19-28(39)37-14-13-20-5-3-4-6-22(20)17-37/h3-8,15-16,24-25H,9-14,17-19H2,1-2H3,(H,33,34,35)
InChIKeyQQLUMALQDDYRCF-UHFFFAOYSA-N
MW559.11 g/mol
LogP4.62
Rot. Bonds6

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

6-[5-chloro-2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-4-yl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3H-isoindol-1-one (PubChem CID 129053359) has the molecular formula C31H35ClN6O2 and a molecular weight of 559.11 g/mol. Its IUPAC name is 6-[5-chloro-2-[[4-(dimethylamino)cyclohexyl]amino]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-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-4-yl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3H-isoindol-1-one
PubChem CID129053359
Molecular FormulaC31H35ClN6O2
Molecular Weight559.11 g/mol
Exact Mass558.25
IUPAC Name6-[5-chloro-2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-4-yl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3H-isoindol-1-one
SMILESCN(C)C1CCC(Nc2ncc(Cl)c(-c3ccc4c(c3)C(=O)N(CC(=O)N3CCc5ccccc5C3)C4)n2)CC1
InChIInChI=1S/C31H35ClN6O2/c1-36(2)25-11-9-24(10-12-25)34-31-33-16-27(32)29(35-31)21-7-8-23-18-38(30(40)26(23)15-21)19-28(39)37-14-13-20-5-3-4-6-22(20)17-37/h3-8,15-16,24-25H,9-14,17-19H2,1-2H3,(H,33,34,35)
InChIKeyQQLUMALQDDYRCF-UHFFFAOYSA-N
XLogP4.62
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.11
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[5-chloro-2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-4-yl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[5-chloro-2-[[4-(dimethylamino)cyclohexyl]amino]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-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-4-yl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3H-isoindol-1-one (CID 129053359) is 6-[5-chloro-2-[[4-(dimethylamino)cyclohexyl]amino]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-[[4-(dimethylamino)cyclohexyl]amino]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-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-4-yl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3H-isoindol-1-one is CN(C)C1CCC(Nc2ncc(Cl)c(-c3ccc4c(c3)C(=O)N(CC(=O)N3CCc5ccccc5C3)C4)n2)CC1.
What is the InChIKey of 6-[5-chloro-2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-4-yl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3H-isoindol-1-one?
The InChIKey is QQLUMALQDDYRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN6O2/c1-36(2)25-11-9-24(10-12-25)34-31-33-16-27(32)29(35-31)21-7-8-23-18-38(30(40)26(23)15-21)19-28(39)37-14-13-20-5-3-4-6-22(20)17-37/h3-8,15-16,24-25H,9-14,17-19H2,1-2H3,(H,33,34,35).
What are the key properties of 6-[5-chloro-2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-4-yl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3H-isoindol-1-one?
6-[5-chloro-2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-4-yl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3H-isoindol-1-one has a molecular weight of 559.11 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-chloro-2-[[4-(dimethylamino)cyclohexyl]amino]pyrimidin-4-yl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3H-isoindol-1-one is sourced from PubChem (CID 129053359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).