(2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-5-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C₃₇H₄₀N₆O₄ — CID 126601991

About (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-5-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-5-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 126601991) has the molecular formula C₃₇H₄₀N₆O₄ and a molecular weight of 632.77 g/mol. Its IUPAC name is (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-5-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-5-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 126601991
• Molecular Formula: C₃₇H₄₀N₆O₄
• Molecular Weight: 632.77 g/mol
• Exact Mass: 632.31
• IUPAC Name: (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-5-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c2ccc3c(c2)CCCO3)c1-c1ccc2c(c1)CCN(c1ncnc3c1cnn3C)C2
• InChI: InChI=1S/C37H40N6O4/c1-21-30(25-9-10-27-19-43(14-13-23(27)16-25)35-28-18-40-42(6)34(28)38-20-39-35)32(26-11-12-29-24(17-26)8-7-15-46-29)31(22(2)41-21)33(36(44)45)47-37(3,4)5/h9-12,16-18,20,33H,7-8,13-15,19H2,1-6H3,(H,44,45)/t33-/m0/s1
• InChIKey: KLJFQCHUATUTKW-XIFFEERXSA-N
• XLogP: 6.54
• TPSA: 115.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.77
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-5-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 126601991) is (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-5-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

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

The canonical SMILES for (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-5-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c2ccc3c(c2)CCCO3)c1-c1ccc2c(c1)CCN(c1ncnc3c1cnn3C)C2.

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

The InChIKey is KLJFQCHUATUTKW-XIFFEERXSA-N. The full InChI is InChI=1S/C37H40N6O4/c1-21-30(25-9-10-27-19-43(14-13-23(27)16-25)35-28-18-40-42(6)34(28)38-20-39-35)32(26-11-12-29-24(17-26)8-7-15-46-29)31(22(2)41-21)33(36(44)45)47-37(3,4)5/h9-12,16-18,20,33H,7-8,13-15,19H2,1-6H3,(H,44,45)/t33-/m0/s1.

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

(2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-5-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 632.77 g/mol, XLogP of 6.54, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2,6-dimethyl-5-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 126601991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 126601991 — identifiers, structure, computed properties (public domain)

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