(2S)-2-[4-(8-fluoro-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

C37H39FN6O4 — CID 126601997

IUPAC(2S)-2-[4-(8-fluoro-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
SMILESCc1nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c2cc(F)c3c(c2)CCCO3)c1-c1ccc2c(c1)CCN(c1ncnc3c1cnn3C)C2
InChIInChI=1S/C37H39FN6O4/c1-20-29(23-9-10-25-18-44(12-11-22(25)14-23)35-27-17-41-43(6)34(27)39-19-40-35)31(26-15-24-8-7-13-47-32(24)28(38)16-26)30(21(2)42-20)33(36(45)46)48-37(3,4)5/h9-10,14-17,19,33H,7-8,11-13,18H2,1-6H3,(H,45,46)/t33-/m0/s1
InChIKeyQUBISAPBKPXTNY-XIFFEERXSA-N
MW650.76 g/mol
LogP6.68
Rot. Bonds6

About (2S)-2-[4-(8-fluoro-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-(8-fluoro-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 126601997) has the molecular formula C37H39FN6O4 and a molecular weight of 650.76 g/mol. Its IUPAC name is (2S)-2-[4-(8-fluoro-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-(8-fluoro-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 CID126601997
Molecular FormulaC37H39FN6O4
Molecular Weight650.76 g/mol
Exact Mass650.30
IUPAC Name(2S)-2-[4-(8-fluoro-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
SMILESCc1nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c2cc(F)c3c(c2)CCCO3)c1-c1ccc2c(c1)CCN(c1ncnc3c1cnn3C)C2
InChIInChI=1S/C37H39FN6O4/c1-20-29(23-9-10-25-18-44(12-11-22(25)14-23)35-27-17-41-43(6)34(27)39-19-40-35)31(26-15-24-8-7-13-47-32(24)28(38)16-26)30(21(2)42-20)33(36(45)46)48-37(3,4)5/h9-10,14-17,19,33H,7-8,11-13,18H2,1-6H3,(H,45,46)/t33-/m0/s1
InChIKeyQUBISAPBKPXTNY-XIFFEERXSA-N
XLogP6.68
TPSA115.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.76
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[4-(8-fluoro-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(8-fluoro-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-(8-fluoro-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 126601997) is (2S)-2-[4-(8-fluoro-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-(8-fluoro-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-(8-fluoro-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(-c2cc(F)c3c(c2)CCCO3)c1-c1ccc2c(c1)CCN(c1ncnc3c1cnn3C)C2.
What is the InChIKey of (2S)-2-[4-(8-fluoro-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 QUBISAPBKPXTNY-XIFFEERXSA-N. The full InChI is InChI=1S/C37H39FN6O4/c1-20-29(23-9-10-25-18-44(12-11-22(25)14-23)35-27-17-41-43(6)34(27)39-19-40-35)31(26-15-24-8-7-13-47-32(24)28(38)16-26)30(21(2)42-20)33(36(45)46)48-37(3,4)5/h9-10,14-17,19,33H,7-8,11-13,18H2,1-6H3,(H,45,46)/t33-/m0/s1.
What are the key properties of (2S)-2-[4-(8-fluoro-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-(8-fluoro-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 650.76 g/mol, XLogP of 6.68, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(8-fluoro-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 126601997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).