(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(8-fluoro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C39H44FN5O4 — CID 126572725

IUPAC(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(8-fluoro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc2c(c1)CCN(c1ncnc3c1oc1ccc(F)cc13)C2
InChIInChI=1S/C39H44FN5O4/c1-22-30(33(44-16-13-39(6,7)14-17-44)31(23(2)43-22)34(37(46)47)49-38(3,4)5)25-8-9-26-20-45(15-12-24(26)18-25)36-35-32(41-21-42-36)28-19-27(40)10-11-29(28)48-35/h8-11,18-19,21,34H,12-17,20H2,1-7H3,(H,46,47)/t34-/m0/s1
InChIKeySBRCZYPAIPPAJS-UMSFTDKQSA-N
MW665.81 g/mol
LogP8.32
Rot. Bonds6

About (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(8-fluoro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(8-fluoro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 126572725) has the molecular formula C39H44FN5O4 and a molecular weight of 665.81 g/mol. Its IUPAC name is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(8-fluoro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(8-fluoro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID126572725
Molecular FormulaC39H44FN5O4
Molecular Weight665.81 g/mol
Exact Mass665.34
IUPAC Name(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(8-fluoro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc2c(c1)CCN(c1ncnc3c1oc1ccc(F)cc13)C2
InChIInChI=1S/C39H44FN5O4/c1-22-30(33(44-16-13-39(6,7)14-17-44)31(23(2)43-22)34(37(46)47)49-38(3,4)5)25-8-9-26-20-45(15-12-24(26)18-25)36-35-32(41-21-42-36)28-19-27(40)10-11-29(28)48-35/h8-11,18-19,21,34H,12-17,20H2,1-7H3,(H,46,47)/t34-/m0/s1
InChIKeySBRCZYPAIPPAJS-UMSFTDKQSA-N
XLogP8.32
TPSA104.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.81
LogP ≤ 58.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(8-fluoro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-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-(4,4-dimethylpiperidin-1-yl)-5-[2-(8-fluoro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(8-fluoro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 126572725) is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(8-fluoro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(8-fluoro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(8-fluoro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc2c(c1)CCN(c1ncnc3c1oc1ccc(F)cc13)C2.
What is the InChIKey of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(8-fluoro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is SBRCZYPAIPPAJS-UMSFTDKQSA-N. The full InChI is InChI=1S/C39H44FN5O4/c1-22-30(33(44-16-13-39(6,7)14-17-44)31(23(2)43-22)34(37(46)47)49-38(3,4)5)25-8-9-26-20-45(15-12-24(26)18-25)36-35-32(41-21-42-36)28-19-27(40)10-11-29(28)48-35/h8-11,18-19,21,34H,12-17,20H2,1-7H3,(H,46,47)/t34-/m0/s1.
What are the key properties of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(8-fluoro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(8-fluoro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 665.81 g/mol, XLogP of 8.32, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(8-fluoro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 126572725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).