9-[6-amino-5-cyclopropyl-2-(methylamino)pyrimidin-4-yl]-3-(2-methoxypyrimidin-5-yl)nonanoic acid

C22H32N6O3 — CID 20622471

IUPAC9-[6-amino-5-cyclopropyl-2-(methylamino)pyrimidin-4-yl]-3-(2-methoxypyrimidin-5-yl)nonanoic acid
SMILESCNc1nc(N)c(C2CC2)c(CCCCCCC(CC(=O)O)c2cnc(OC)nc2)n1
InChIInChI=1S/C22H32N6O3/c1-24-21-27-17(19(14-9-10-14)20(23)28-21)8-6-4-3-5-7-15(11-18(29)30)16-12-25-22(31-2)26-13-16/h12-15H,3-11H2,1-2H3,(H,29,30)(H3,23,24,27,28)
InChIKeyGKQFVLMQRGYOPN-UHFFFAOYSA-N
MW428.54 g/mol
LogP3.53
Rot. Bonds13

About 9-[6-amino-5-cyclopropyl-2-(methylamino)pyrimidin-4-yl]-3-(2-methoxypyrimidin-5-yl)nonanoic acid

9-[6-amino-5-cyclopropyl-2-(methylamino)pyrimidin-4-yl]-3-(2-methoxypyrimidin-5-yl)nonanoic acid (PubChem CID 20622471) has the molecular formula C22H32N6O3 and a molecular weight of 428.54 g/mol. Its IUPAC name is 9-[6-amino-5-cyclopropyl-2-(methylamino)pyrimidin-4-yl]-3-(2-methoxypyrimidin-5-yl)nonanoic acid.

Molecular Properties

Compound Name9-[6-amino-5-cyclopropyl-2-(methylamino)pyrimidin-4-yl]-3-(2-methoxypyrimidin-5-yl)nonanoic acid
PubChem CID20622471
Molecular FormulaC22H32N6O3
Molecular Weight428.54 g/mol
Exact Mass428.25
IUPAC Name9-[6-amino-5-cyclopropyl-2-(methylamino)pyrimidin-4-yl]-3-(2-methoxypyrimidin-5-yl)nonanoic acid
SMILESCNc1nc(N)c(C2CC2)c(CCCCCCC(CC(=O)O)c2cnc(OC)nc2)n1
InChIInChI=1S/C22H32N6O3/c1-24-21-27-17(19(14-9-10-14)20(23)28-21)8-6-4-3-5-7-15(11-18(29)30)16-12-25-22(31-2)26-13-16/h12-15H,3-11H2,1-2H3,(H,29,30)(H3,23,24,27,28)
InChIKeyGKQFVLMQRGYOPN-UHFFFAOYSA-N
XLogP3.53
TPSA136.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[6-amino-5-cyclopropyl-2-(methylamino)pyrimidin-4-yl]-3-(2-methoxypyrimidin-5-yl)nonanoic acid?
The IUPAC name of 9-[6-amino-5-cyclopropyl-2-(methylamino)pyrimidin-4-yl]-3-(2-methoxypyrimidin-5-yl)nonanoic acid (CID 20622471) is 9-[6-amino-5-cyclopropyl-2-(methylamino)pyrimidin-4-yl]-3-(2-methoxypyrimidin-5-yl)nonanoic acid.
What is the SMILES notation for 9-[6-amino-5-cyclopropyl-2-(methylamino)pyrimidin-4-yl]-3-(2-methoxypyrimidin-5-yl)nonanoic acid?
The canonical SMILES for 9-[6-amino-5-cyclopropyl-2-(methylamino)pyrimidin-4-yl]-3-(2-methoxypyrimidin-5-yl)nonanoic acid is CNc1nc(N)c(C2CC2)c(CCCCCCC(CC(=O)O)c2cnc(OC)nc2)n1.
What is the InChIKey of 9-[6-amino-5-cyclopropyl-2-(methylamino)pyrimidin-4-yl]-3-(2-methoxypyrimidin-5-yl)nonanoic acid?
The InChIKey is GKQFVLMQRGYOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O3/c1-24-21-27-17(19(14-9-10-14)20(23)28-21)8-6-4-3-5-7-15(11-18(29)30)16-12-25-22(31-2)26-13-16/h12-15H,3-11H2,1-2H3,(H,29,30)(H3,23,24,27,28).
What are the key properties of 9-[6-amino-5-cyclopropyl-2-(methylamino)pyrimidin-4-yl]-3-(2-methoxypyrimidin-5-yl)nonanoic acid?
9-[6-amino-5-cyclopropyl-2-(methylamino)pyrimidin-4-yl]-3-(2-methoxypyrimidin-5-yl)nonanoic acid has a molecular weight of 428.54 g/mol, XLogP of 3.53, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[6-amino-5-cyclopropyl-2-(methylamino)pyrimidin-4-yl]-3-(2-methoxypyrimidin-5-yl)nonanoic acid is sourced from PubChem (CID 20622471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).