6-[[2-[4-(4-cyclopropylimidazol-1-yl)-3-(2-hydroxypropan-2-yl)phenyl]pyrimidin-4-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one

C28H28N6O2 — CID 176676483

About 6-[[2-[4-(4-cyclopropylimidazol-1-yl)-3-(2-hydroxypropan-2-yl)phenyl]pyrimidin-4-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one

6-[[2-[4-(4-cyclopropylimidazol-1-yl)-3-(2-hydroxypropan-2-yl)phenyl]pyrimidin-4-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 176676483) has the molecular formula C28H28N6O2 and a molecular weight of 480.57 g/mol. Its IUPAC name is 6-[[2-[4-(4-cyclopropylimidazol-1-yl)-3-(2-hydroxypropan-2-yl)phenyl]pyrimidin-4-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

• Compound Name: 6-[[2-[4-(4-cyclopropylimidazol-1-yl)-3-(2-hydroxypropan-2-yl)phenyl]pyrimidin-4-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one
• PubChem CID: 176676483
• Molecular Formula: C28H28N6O2
• Molecular Weight: 480.57 g/mol
• Exact Mass: 480.23
• IUPAC Name: 6-[[2-[4-(4-cyclopropylimidazol-1-yl)-3-(2-hydroxypropan-2-yl)phenyl]pyrimidin-4-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one
• SMILES: CC(C)(O)c1cc(-c2nccc(Nc3ccc4c(c3)CCNC4=O)n2)ccc1-n1cnc(C2CC2)c1
• InChI: InChI=1S/C28H28N6O2/c1-28(2,36)22-14-19(5-8-24(22)34-15-23(31-16-34)17-3-4-17)26-29-12-10-25(33-26)32-20-6-7-21-18(13-20)9-11-30-27(21)35/h5-8,10,12-17,36H,3-4,9,11H2,1-2H3,(H,30,35)(H,29,32,33)
• InChIKey: ALEGDPULIUCDIP-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 104.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.57
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[4-(4-cyclopropylimidazol-1-yl)-3-(2-hydroxypropan-2-yl)phenyl]pyrimidin-4-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one?

The IUPAC name of 6-[[2-[4-(4-cyclopropylimidazol-1-yl)-3-(2-hydroxypropan-2-yl)phenyl]pyrimidin-4-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one (CID 176676483) is 6-[[2-[4-(4-cyclopropylimidazol-1-yl)-3-(2-hydroxypropan-2-yl)phenyl]pyrimidin-4-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one.

What is the SMILES notation for 6-[[2-[4-(4-cyclopropylimidazol-1-yl)-3-(2-hydroxypropan-2-yl)phenyl]pyrimidin-4-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one?

The canonical SMILES for 6-[[2-[4-(4-cyclopropylimidazol-1-yl)-3-(2-hydroxypropan-2-yl)phenyl]pyrimidin-4-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one is CC(C)(O)c1cc(-c2nccc(Nc3ccc4c(c3)CCNC4=O)n2)ccc1-n1cnc(C2CC2)c1.

What is the InChIKey of 6-[[2-[4-(4-cyclopropylimidazol-1-yl)-3-(2-hydroxypropan-2-yl)phenyl]pyrimidin-4-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one?

The InChIKey is ALEGDPULIUCDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O2/c1-28(2,36)22-14-19(5-8-24(22)34-15-23(31-16-34)17-3-4-17)26-29-12-10-25(33-26)32-20-6-7-21-18(13-20)9-11-30-27(21)35/h5-8,10,12-17,36H,3-4,9,11H2,1-2H3,(H,30,35)(H,29,32,33).

What are the key properties of 6-[[2-[4-(4-cyclopropylimidazol-1-yl)-3-(2-hydroxypropan-2-yl)phenyl]pyrimidin-4-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one?

6-[[2-[4-(4-cyclopropylimidazol-1-yl)-3-(2-hydroxypropan-2-yl)phenyl]pyrimidin-4-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 480.57 g/mol, XLogP of 4.46, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-[4-(4-cyclopropylimidazol-1-yl)-3-(2-hydroxypropan-2-yl)phenyl]pyrimidin-4-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 176676483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).