6-[2-(tert-butylamino)-5-chloropyrimidin-4-yl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3H-isoindol-1-one

C27H28ClN5O2 — CID 129077896

IUPAC6-[2-(tert-butylamino)-5-chloropyrimidin-4-yl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3H-isoindol-1-one
SMILESCC(C)(C)Nc1ncc(Cl)c(-c2ccc3c(c2)C(=O)N(CC(=O)N2CCc4ccccc4C2)C3)n1
InChIInChI=1S/C27H28ClN5O2/c1-27(2,3)31-26-29-13-22(28)24(30-26)18-8-9-20-15-33(25(35)21(20)12-18)16-23(34)32-11-10-17-6-4-5-7-19(17)14-32/h4-9,12-13H,10-11,14-16H2,1-3H3,(H,29,30,31)
InChIKeyCPHJHCJWOPSJCE-UHFFFAOYSA-N
MW490.01 g/mol
LogP4.55
Rot. Bonds4

About 6-[2-(tert-butylamino)-5-chloropyrimidin-4-yl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3H-isoindol-1-one

6-[2-(tert-butylamino)-5-chloropyrimidin-4-yl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3H-isoindol-1-one (PubChem CID 129077896) has the molecular formula C27H28ClN5O2 and a molecular weight of 490.01 g/mol. Its IUPAC name is 6-[2-(tert-butylamino)-5-chloropyrimidin-4-yl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[2-(tert-butylamino)-5-chloropyrimidin-4-yl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3H-isoindol-1-one
PubChem CID129077896
Molecular FormulaC27H28ClN5O2
Molecular Weight490.01 g/mol
Exact Mass489.19
IUPAC Name6-[2-(tert-butylamino)-5-chloropyrimidin-4-yl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3H-isoindol-1-one
SMILESCC(C)(C)Nc1ncc(Cl)c(-c2ccc3c(c2)C(=O)N(CC(=O)N2CCc4ccccc4C2)C3)n1
InChIInChI=1S/C27H28ClN5O2/c1-27(2,3)31-26-29-13-22(28)24(30-26)18-8-9-20-15-33(25(35)21(20)12-18)16-23(34)32-11-10-17-6-4-5-7-19(17)14-32/h4-9,12-13H,10-11,14-16H2,1-3H3,(H,29,30,31)
InChIKeyCPHJHCJWOPSJCE-UHFFFAOYSA-N
XLogP4.55
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.01
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(tert-butylamino)-5-chloropyrimidin-4-yl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3H-isoindol-1-one?
The IUPAC name of 6-[2-(tert-butylamino)-5-chloropyrimidin-4-yl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3H-isoindol-1-one (CID 129077896) is 6-[2-(tert-butylamino)-5-chloropyrimidin-4-yl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3H-isoindol-1-one.
What is the SMILES notation for 6-[2-(tert-butylamino)-5-chloropyrimidin-4-yl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3H-isoindol-1-one?
The canonical SMILES for 6-[2-(tert-butylamino)-5-chloropyrimidin-4-yl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3H-isoindol-1-one is CC(C)(C)Nc1ncc(Cl)c(-c2ccc3c(c2)C(=O)N(CC(=O)N2CCc4ccccc4C2)C3)n1.
What is the InChIKey of 6-[2-(tert-butylamino)-5-chloropyrimidin-4-yl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3H-isoindol-1-one?
The InChIKey is CPHJHCJWOPSJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5O2/c1-27(2,3)31-26-29-13-22(28)24(30-26)18-8-9-20-15-33(25(35)21(20)12-18)16-23(34)32-11-10-17-6-4-5-7-19(17)14-32/h4-9,12-13H,10-11,14-16H2,1-3H3,(H,29,30,31).
What are the key properties of 6-[2-(tert-butylamino)-5-chloropyrimidin-4-yl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3H-isoindol-1-one?
6-[2-(tert-butylamino)-5-chloropyrimidin-4-yl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3H-isoindol-1-one has a molecular weight of 490.01 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(tert-butylamino)-5-chloropyrimidin-4-yl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3H-isoindol-1-one is sourced from PubChem (CID 129077896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).