(4S)-1-[6-(azetidin-3-ylamino)pyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;4-[2-[3-[3-[[6-[(4S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentanoyl]pyrimidin-4-yl]amino]azetidin-1-yl]-3-oxopropoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoic acid

C78H90N16O17 — CID 159093228

About (4S)-1-[6-(azetidin-3-ylamino)pyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;4-[2-[3-[3-[[6-[(4S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentanoyl]pyrimidin-4-yl]amino]azetidin-1-yl]-3-oxopropoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoic acid

(4S)-1-[6-(azetidin-3-ylamino)pyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;4-[2-[3-[3-[[6-[(4S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentanoyl]pyrimidin-4-yl]amino]azetidin-1-yl]-3-oxopropoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoic acid (PubChem CID 159093228) has the molecular formula C78H90N16O17 and a molecular weight of 1523.67 g/mol. Its IUPAC name is (4S)-1-[6-(azetidin-3-ylamino)pyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;4-[2-[3-[3-[[6-[(4S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentanoyl]pyrimidin-4-yl]amino]azetidin-1-yl]-3-oxopropoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoic acid.

Molecular Properties

• Compound Name: (4S)-1-[6-(azetidin-3-ylamino)pyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;4-[2-[3-[3-[[6-[(4S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentanoyl]pyrimidin-4-yl]amino]azetidin-1-yl]-3-oxopropoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoic acid
• PubChem CID: 159093228
• Molecular Formula: C78H90N16O17
• Molecular Weight: 1523.67 g/mol
• Exact Mass: 1522.67
• IUPAC Name: (4S)-1-[6-(azetidin-3-ylamino)pyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;4-[2-[3-[3-[[6-[(4S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentanoyl]pyrimidin-4-yl]amino]azetidin-1-yl]-3-oxopropoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoic acid
• SMILES: O=C(CC[C@H](O)CN1CCc2ccccc2C1)c1cc(NC2CNC2)ncn1.O=C(O)CCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=C1CCC(N2C(=O)c3cccc(NCCOCCC(=O)N4CC(Nc5cc(C(=O)CC[C@H](O)CN6CCc7ccccc7C6)ncn5)C4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C39H44N8O8.C21H27N5O2.C18H19N3O7/c48-27(22-45-15-12-24-4-1-2-5-25(24)19-45)8-10-32(49)30-18-33(42-23-41-30)43-26-20-46(21-26)35(51)13-16-55-17-14-40-29-7-3-6-28-36(29)39(54)47(38(28)53)31-9-11-34(50)44-37(31)52;27-18(13-26-8-7-15-3-1-2-4-16(15)12-26)5-6-20(28)19-9-21(24-14-23-19)25-17-10-22-11-17;22-13-5-4-12(16(25)20-13)21-17(26)10-2-1-3-11(15(10)18(21)27)19-7-9-28-8-6-14(23)24/h1-7,18,23,26-27,31,40,48H,8-17,19-22H2,(H,41,42,43)(H,44,50,52);1-4,9,14,17-18,22,27H,5-8,10-13H2,(H,23,24,25);1-3,12,19H,4-9H2,(H,23,24)(H,20,22,25)/t27-,31?;18-;/m00./s1
• InChIKey: KCIKNJNXDVMWNS-RPKAMWKJSA-N
• XLogP: 2.63
• TPSA: 435.96 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 27
• Rotatable Bonds: 32
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1523.67
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[6-(azetidin-3-ylamino)pyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;4-[2-[3-[3-[[6-[(4S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentanoyl]pyrimidin-4-yl]amino]azetidin-1-yl]-3-oxopropoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoic acid?

The IUPAC name of (4S)-1-[6-(azetidin-3-ylamino)pyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;4-[2-[3-[3-[[6-[(4S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentanoyl]pyrimidin-4-yl]amino]azetidin-1-yl]-3-oxopropoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoic acid (CID 159093228) is (4S)-1-[6-(azetidin-3-ylamino)pyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;4-[2-[3-[3-[[6-[(4S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentanoyl]pyrimidin-4-yl]amino]azetidin-1-yl]-3-oxopropoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoic acid.

What is the SMILES notation for (4S)-1-[6-(azetidin-3-ylamino)pyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;4-[2-[3-[3-[[6-[(4S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentanoyl]pyrimidin-4-yl]amino]azetidin-1-yl]-3-oxopropoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoic acid?

The canonical SMILES for (4S)-1-[6-(azetidin-3-ylamino)pyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;4-[2-[3-[3-[[6-[(4S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentanoyl]pyrimidin-4-yl]amino]azetidin-1-yl]-3-oxopropoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoic acid is O=C(CC[C@H](O)CN1CCc2ccccc2C1)c1cc(NC2CNC2)ncn1.O=C(O)CCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=C1CCC(N2C(=O)c3cccc(NCCOCCC(=O)N4CC(Nc5cc(C(=O)CC[C@H](O)CN6CCc7ccccc7C6)ncn5)C4)c3C2=O)C(=O)N1.

What is the InChIKey of (4S)-1-[6-(azetidin-3-ylamino)pyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;4-[2-[3-[3-[[6-[(4S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentanoyl]pyrimidin-4-yl]amino]azetidin-1-yl]-3-oxopropoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoic acid?

The InChIKey is KCIKNJNXDVMWNS-RPKAMWKJSA-N. The full InChI is InChI=1S/C39H44N8O8.C21H27N5O2.C18H19N3O7/c48-27(22-45-15-12-24-4-1-2-5-25(24)19-45)8-10-32(49)30-18-33(42-23-41-30)43-26-20-46(21-26)35(51)13-16-55-17-14-40-29-7-3-6-28-36(29)39(54)47(38(28)53)31-9-11-34(50)44-37(31)52;27-18(13-26-8-7-15-3-1-2-4-16(15)12-26)5-6-20(28)19-9-21(24-14-23-19)25-17-10-22-11-17;22-13-5-4-12(16(25)20-13)21-17(26)10-2-1-3-11(15(10)18(21)27)19-7-9-28-8-6-14(23)24/h1-7,18,23,26-27,31,40,48H,8-17,19-22H2,(H,41,42,43)(H,44,50,52);1-4,9,14,17-18,22,27H,5-8,10-13H2,(H,23,24,25);1-3,12,19H,4-9H2,(H,23,24)(H,20,22,25)/t27-,31?;18-;/m00./s1.

What are the key properties of (4S)-1-[6-(azetidin-3-ylamino)pyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;4-[2-[3-[3-[[6-[(4S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentanoyl]pyrimidin-4-yl]amino]azetidin-1-yl]-3-oxopropoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoic acid?

(4S)-1-[6-(azetidin-3-ylamino)pyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;4-[2-[3-[3-[[6-[(4S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentanoyl]pyrimidin-4-yl]amino]azetidin-1-yl]-3-oxopropoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoic acid has a molecular weight of 1523.67 g/mol, XLogP of 2.63, 32 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-1-[6-(azetidin-3-ylamino)pyrimidin-4-yl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;4-[2-[3-[3-[[6-[(4S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentanoyl]pyrimidin-4-yl]amino]azetidin-1-yl]-3-oxopropoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoic acid is sourced from PubChem (CID 159093228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).