2-[(3S)-6-[[3-(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C28H32N4O4 — CID 67129273

IUPAC2-[(3S)-6-[[3-(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1nc(N2CCOCC2)nc(C)c1-c1cccc(CNc2ccc3c(c2)OC[C@H]3CC(=O)O)c1C
InChIInChI=1S/C28H32N4O4/c1-17-20(15-29-22-7-8-24-21(13-26(33)34)16-36-25(24)14-22)5-4-6-23(17)27-18(2)30-28(31-19(27)3)32-9-11-35-12-10-32/h4-8,14,21,29H,9-13,15-16H2,1-3H3,(H,33,34)/t21-/m1/s1
InChIKeyWQJVYBIKRHLMIL-OAQYLSRUSA-N
MW488.59 g/mol
LogP4.47
Rot. Bonds7

About 2-[(3S)-6-[[3-(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[(3S)-6-[[3-(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 67129273) has the molecular formula C28H32N4O4 and a molecular weight of 488.59 g/mol. Its IUPAC name is 2-[(3S)-6-[[3-(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-6-[[3-(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID67129273
Molecular FormulaC28H32N4O4
Molecular Weight488.59 g/mol
Exact Mass488.24
IUPAC Name2-[(3S)-6-[[3-(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1nc(N2CCOCC2)nc(C)c1-c1cccc(CNc2ccc3c(c2)OC[C@H]3CC(=O)O)c1C
InChIInChI=1S/C28H32N4O4/c1-17-20(15-29-22-7-8-24-21(13-26(33)34)16-36-25(24)14-22)5-4-6-23(17)27-18(2)30-28(31-19(27)3)32-9-11-35-12-10-32/h4-8,14,21,29H,9-13,15-16H2,1-3H3,(H,33,34)/t21-/m1/s1
InChIKeyWQJVYBIKRHLMIL-OAQYLSRUSA-N
XLogP4.47
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-[[3-(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-6-[[3-(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 67129273) is 2-[(3S)-6-[[3-(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-6-[[3-(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-6-[[3-(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is Cc1nc(N2CCOCC2)nc(C)c1-c1cccc(CNc2ccc3c(c2)OC[C@H]3CC(=O)O)c1C.
What is the InChIKey of 2-[(3S)-6-[[3-(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is WQJVYBIKRHLMIL-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H32N4O4/c1-17-20(15-29-22-7-8-24-21(13-26(33)34)16-36-25(24)14-22)5-4-6-23(17)27-18(2)30-28(31-19(27)3)32-9-11-35-12-10-32/h4-8,14,21,29H,9-13,15-16H2,1-3H3,(H,33,34)/t21-/m1/s1.
What are the key properties of 2-[(3S)-6-[[3-(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[(3S)-6-[[3-(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 488.59 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-[[3-(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 67129273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).