2-[1-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purine-8-carbonyl]piperidin-4-yl]acetic acid

C21H26N8O4 — CID 122589745

IUPAC2-[1-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purine-8-carbonyl]piperidin-4-yl]acetic acid
SMILESCn1cc(-c2nc(N3CCOCC3)c3[nH]c(C(=O)N4CCC(CC(=O)O)CC4)nc3n2)cn1
InChIInChI=1S/C21H26N8O4/c1-27-12-14(11-22-27)17-24-18-16(20(26-17)28-6-8-33-9-7-28)23-19(25-18)21(32)29-4-2-13(3-5-29)10-15(30)31/h11-13H,2-10H2,1H3,(H,30,31)(H,23,24,25,26)
InChIKeyRFNJDSKTLJHTJS-UHFFFAOYSA-N
MW454.49 g/mol
LogP0.92
Rot. Bonds5

About 2-[1-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purine-8-carbonyl]piperidin-4-yl]acetic acid

2-[1-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purine-8-carbonyl]piperidin-4-yl]acetic acid (PubChem CID 122589745) has the molecular formula C21H26N8O4 and a molecular weight of 454.49 g/mol. Its IUPAC name is 2-[1-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purine-8-carbonyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purine-8-carbonyl]piperidin-4-yl]acetic acid
PubChem CID122589745
Molecular FormulaC21H26N8O4
Molecular Weight454.49 g/mol
Exact Mass454.21
IUPAC Name2-[1-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purine-8-carbonyl]piperidin-4-yl]acetic acid
SMILESCn1cc(-c2nc(N3CCOCC3)c3[nH]c(C(=O)N4CCC(CC(=O)O)CC4)nc3n2)cn1
InChIInChI=1S/C21H26N8O4/c1-27-12-14(11-22-27)17-24-18-16(20(26-17)28-6-8-33-9-7-28)23-19(25-18)21(32)29-4-2-13(3-5-29)10-15(30)31/h11-13H,2-10H2,1H3,(H,30,31)(H,23,24,25,26)
InChIKeyRFNJDSKTLJHTJS-UHFFFAOYSA-N
XLogP0.92
TPSA142.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purine-8-carbonyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purine-8-carbonyl]piperidin-4-yl]acetic acid (CID 122589745) is 2-[1-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purine-8-carbonyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purine-8-carbonyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purine-8-carbonyl]piperidin-4-yl]acetic acid is Cn1cc(-c2nc(N3CCOCC3)c3[nH]c(C(=O)N4CCC(CC(=O)O)CC4)nc3n2)cn1.
What is the InChIKey of 2-[1-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purine-8-carbonyl]piperidin-4-yl]acetic acid?
The InChIKey is RFNJDSKTLJHTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N8O4/c1-27-12-14(11-22-27)17-24-18-16(20(26-17)28-6-8-33-9-7-28)23-19(25-18)21(32)29-4-2-13(3-5-29)10-15(30)31/h11-13H,2-10H2,1H3,(H,30,31)(H,23,24,25,26).
What are the key properties of 2-[1-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purine-8-carbonyl]piperidin-4-yl]acetic acid?
2-[1-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purine-8-carbonyl]piperidin-4-yl]acetic acid has a molecular weight of 454.49 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purine-8-carbonyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 122589745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).