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

C24H29N3O3 — CID 58909583

IUPAC2-[4-[4-(4-amino-2,7,7-trimethylpyrano[2,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid
SMILESCc1nc(N)c2c(n1)OC(C)(C)C(c1ccc(C3CCC(CC(=O)O)CC3)cc1)=C2
InChIInChI=1S/C24H29N3O3/c1-14-26-22(25)19-13-20(24(2,3)30-23(19)27-14)18-10-8-17(9-11-18)16-6-4-15(5-7-16)12-21(28)29/h8-11,13,15-16H,4-7,12H2,1-3H3,(H,28,29)(H2,25,26,27)
InChIKeyKIZQJQNMZJSTCZ-UHFFFAOYSA-N
MW407.51 g/mol
LogP4.83
Rot. Bonds4

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

2-[4-[4-(4-amino-2,7,7-trimethylpyrano[2,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid (PubChem CID 58909583) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is 2-[4-[4-(4-amino-2,7,7-trimethylpyrano[2,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(4-amino-2,7,7-trimethylpyrano[2,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid
PubChem CID58909583
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name2-[4-[4-(4-amino-2,7,7-trimethylpyrano[2,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid
SMILESCc1nc(N)c2c(n1)OC(C)(C)C(c1ccc(C3CCC(CC(=O)O)CC3)cc1)=C2
InChIInChI=1S/C24H29N3O3/c1-14-26-22(25)19-13-20(24(2,3)30-23(19)27-14)18-10-8-17(9-11-18)16-6-4-15(5-7-16)12-21(28)29/h8-11,13,15-16H,4-7,12H2,1-3H3,(H,28,29)(H2,25,26,27)
InChIKeyKIZQJQNMZJSTCZ-UHFFFAOYSA-N
XLogP4.83
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.83
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-2,7,7-trimethylpyrano[2,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-(4-amino-2,7,7-trimethylpyrano[2,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid (CID 58909583) is 2-[4-[4-(4-amino-2,7,7-trimethylpyrano[2,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-(4-amino-2,7,7-trimethylpyrano[2,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-(4-amino-2,7,7-trimethylpyrano[2,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid is Cc1nc(N)c2c(n1)OC(C)(C)C(c1ccc(C3CCC(CC(=O)O)CC3)cc1)=C2.
What is the InChIKey of 2-[4-[4-(4-amino-2,7,7-trimethylpyrano[2,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid?
The InChIKey is KIZQJQNMZJSTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-14-26-22(25)19-13-20(24(2,3)30-23(19)27-14)18-10-8-17(9-11-18)16-6-4-15(5-7-16)12-21(28)29/h8-11,13,15-16H,4-7,12H2,1-3H3,(H,28,29)(H2,25,26,27).
What are the key properties of 2-[4-[4-(4-amino-2,7,7-trimethylpyrano[2,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid?
2-[4-[4-(4-amino-2,7,7-trimethylpyrano[2,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid has a molecular weight of 407.51 g/mol, XLogP of 4.83, 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-2,7,7-trimethylpyrano[2,3-d]pyrimidin-6-yl)phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 58909583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).