(2S)-2-[6-amino-5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C37H41ClN6O4 — CID 135206898

About (2S)-2-[6-amino-5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[6-amino-5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 135206898) has the molecular formula C37H41ClN6O4 and a molecular weight of 669.23 g/mol. Its IUPAC name is (2S)-2-[6-amino-5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[6-amino-5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 135206898
• Molecular Formula: C37H41ClN6O4
• Molecular Weight: 669.23 g/mol
• Exact Mass: 668.29
• IUPAC Name: (2S)-2-[6-amino-5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: CC1(C)CCN(c2c(-c3ccc4c(c3)CCN(c3ncnc5c3oc3ccccc35)C4)c(N)nc(Cl)c2[C@H](OC(C)(C)C)C(=O)O)CC1
• InChI: InChI=1S/C37H41ClN6O4/c1-36(2,3)48-30(35(45)46)27-29(43-16-13-37(4,5)14-17-43)26(33(39)42-32(27)38)22-10-11-23-19-44(15-12-21(23)18-22)34-31-28(40-20-41-34)24-8-6-7-9-25(24)47-31/h6-11,18,20,30H,12-17,19H2,1-5H3,(H2,39,42)(H,45,46)/t30-/m0/s1
• InChIKey: NEBGWKFCXQTBBG-PMERELPUSA-N
• XLogP: 7.80
• TPSA: 130.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.23
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-amino-5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[6-amino-5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 135206898) is (2S)-2-[6-amino-5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[6-amino-5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[6-amino-5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CC1(C)CCN(c2c(-c3ccc4c(c3)CCN(c3ncnc5c3oc3ccccc35)C4)c(N)nc(Cl)c2[C@H](OC(C)(C)C)C(=O)O)CC1.

What is the InChIKey of (2S)-2-[6-amino-5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is NEBGWKFCXQTBBG-PMERELPUSA-N. The full InChI is InChI=1S/C37H41ClN6O4/c1-36(2,3)48-30(35(45)46)27-29(43-16-13-37(4,5)14-17-43)26(33(39)42-32(27)38)22-10-11-23-19-44(15-12-21(23)18-22)34-31-28(40-20-41-34)24-8-6-7-9-25(24)47-31/h6-11,18,20,30H,12-17,19H2,1-5H3,(H2,39,42)(H,45,46)/t30-/m0/s1.

What are the key properties of (2S)-2-[6-amino-5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[6-amino-5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 669.23 g/mol, XLogP of 7.80, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[6-amino-5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-chloro-4-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 135206898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).