2-[4-[4-(4-amino-7,7-dimethylpyrano[2,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid

C23H27N3O3 — CID 10363180

IUPAC2-[4-[4-(4-amino-7,7-dimethylpyrano[2,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid
SMILESCC1(C)Oc2ncnc(N)c2C=C1c1ccc(C2CCC(CC(=O)O)CC2)cc1
InChIInChI=1S/C23H27N3O3/c1-23(2)19(12-18-21(24)25-13-26-22(18)29-23)17-9-7-16(8-10-17)15-5-3-14(4-6-15)11-20(27)28/h7-10,12-15H,3-6,11H2,1-2H3,(H,27,28)(H2,24,25,26)
InChIKeySVEGPVJRZMWTLZ-UHFFFAOYSA-N
MW393.49 g/mol
LogP4.52
Rot. Bonds4

About 2-[4-[4-(4-amino-7,7-dimethylpyrano[2,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid

2-[4-[4-(4-amino-7,7-dimethylpyrano[2,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid (PubChem CID 10363180) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 2-[4-[4-(4-amino-7,7-dimethylpyrano[2,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(4-amino-7,7-dimethylpyrano[2,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid
PubChem CID10363180
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name2-[4-[4-(4-amino-7,7-dimethylpyrano[2,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid
SMILESCC1(C)Oc2ncnc(N)c2C=C1c1ccc(C2CCC(CC(=O)O)CC2)cc1
InChIInChI=1S/C23H27N3O3/c1-23(2)19(12-18-21(24)25-13-26-22(18)29-23)17-9-7-16(8-10-17)15-5-3-14(4-6-15)11-20(27)28/h7-10,12-15H,3-6,11H2,1-2H3,(H,27,28)(H2,24,25,26)
InChIKeySVEGPVJRZMWTLZ-UHFFFAOYSA-N
XLogP4.52
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-amino-7,7-dimethylpyrano[2,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-(4-amino-7,7-dimethylpyrano[2,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid (CID 10363180) is 2-[4-[4-(4-amino-7,7-dimethylpyrano[2,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-(4-amino-7,7-dimethylpyrano[2,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-(4-amino-7,7-dimethylpyrano[2,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid is CC1(C)Oc2ncnc(N)c2C=C1c1ccc(C2CCC(CC(=O)O)CC2)cc1.
What is the InChIKey of 2-[4-[4-(4-amino-7,7-dimethylpyrano[2,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid?
The InChIKey is SVEGPVJRZMWTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-23(2)19(12-18-21(24)25-13-26-22(18)29-23)17-9-7-16(8-10-17)15-5-3-14(4-6-15)11-20(27)28/h7-10,12-15H,3-6,11H2,1-2H3,(H,27,28)(H2,24,25,26).
What are the key properties of 2-[4-[4-(4-amino-7,7-dimethylpyrano[2,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid?
2-[4-[4-(4-amino-7,7-dimethylpyrano[2,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid has a molecular weight of 393.49 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-amino-7,7-dimethylpyrano[2,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 10363180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).