4-[1-[6-morpholin-4-yl-2-(1H-pyrazol-4-yl)-7H-purine-8-carbonyl]piperidin-4-yl]morpholin-3-one

C22H27N9O4 — CID 122589753

IUPAC4-[1-[6-morpholin-4-yl-2-(1H-pyrazol-4-yl)-7H-purine-8-carbonyl]piperidin-4-yl]morpholin-3-one
SMILESO=C(c1nc2nc(-c3cn[nH]c3)nc(N3CCOCC3)c2[nH]1)N1CCC(N2CCOCC2=O)CC1
InChIInChI=1S/C22H27N9O4/c32-16-13-35-10-7-31(16)15-1-3-30(4-2-15)22(33)20-25-17-19(27-20)26-18(14-11-23-24-12-14)28-21(17)29-5-8-34-9-6-29/h11-12,15H,1-10,13H2,(H,23,24)(H,25,26,27,28)
InChIKeyIGHJVHGVQYWCHU-UHFFFAOYSA-N
MW481.52 g/mol
LogP0.04
Rot. Bonds4

About 4-[1-[6-morpholin-4-yl-2-(1H-pyrazol-4-yl)-7H-purine-8-carbonyl]piperidin-4-yl]morpholin-3-one

4-[1-[6-morpholin-4-yl-2-(1H-pyrazol-4-yl)-7H-purine-8-carbonyl]piperidin-4-yl]morpholin-3-one (PubChem CID 122589753) has the molecular formula C22H27N9O4 and a molecular weight of 481.52 g/mol. Its IUPAC name is 4-[1-[6-morpholin-4-yl-2-(1H-pyrazol-4-yl)-7H-purine-8-carbonyl]piperidin-4-yl]morpholin-3-one.

Molecular Properties

Compound Name4-[1-[6-morpholin-4-yl-2-(1H-pyrazol-4-yl)-7H-purine-8-carbonyl]piperidin-4-yl]morpholin-3-one
PubChem CID122589753
Molecular FormulaC22H27N9O4
Molecular Weight481.52 g/mol
Exact Mass481.22
IUPAC Name4-[1-[6-morpholin-4-yl-2-(1H-pyrazol-4-yl)-7H-purine-8-carbonyl]piperidin-4-yl]morpholin-3-one
SMILESO=C(c1nc2nc(-c3cn[nH]c3)nc(N3CCOCC3)c2[nH]1)N1CCC(N2CCOCC2=O)CC1
InChIInChI=1S/C22H27N9O4/c32-16-13-35-10-7-31(16)15-1-3-30(4-2-15)22(33)20-25-17-19(27-20)26-18(14-11-23-24-12-14)28-21(17)29-5-8-34-9-6-29/h11-12,15H,1-10,13H2,(H,23,24)(H,25,26,27,28)
InChIKeyIGHJVHGVQYWCHU-UHFFFAOYSA-N
XLogP0.04
TPSA145.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[6-morpholin-4-yl-2-(1H-pyrazol-4-yl)-7H-purine-8-carbonyl]piperidin-4-yl]morpholin-3-one?
The IUPAC name of 4-[1-[6-morpholin-4-yl-2-(1H-pyrazol-4-yl)-7H-purine-8-carbonyl]piperidin-4-yl]morpholin-3-one (CID 122589753) is 4-[1-[6-morpholin-4-yl-2-(1H-pyrazol-4-yl)-7H-purine-8-carbonyl]piperidin-4-yl]morpholin-3-one.
What is the SMILES notation for 4-[1-[6-morpholin-4-yl-2-(1H-pyrazol-4-yl)-7H-purine-8-carbonyl]piperidin-4-yl]morpholin-3-one?
The canonical SMILES for 4-[1-[6-morpholin-4-yl-2-(1H-pyrazol-4-yl)-7H-purine-8-carbonyl]piperidin-4-yl]morpholin-3-one is O=C(c1nc2nc(-c3cn[nH]c3)nc(N3CCOCC3)c2[nH]1)N1CCC(N2CCOCC2=O)CC1.
What is the InChIKey of 4-[1-[6-morpholin-4-yl-2-(1H-pyrazol-4-yl)-7H-purine-8-carbonyl]piperidin-4-yl]morpholin-3-one?
The InChIKey is IGHJVHGVQYWCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N9O4/c32-16-13-35-10-7-31(16)15-1-3-30(4-2-15)22(33)20-25-17-19(27-20)26-18(14-11-23-24-12-14)28-21(17)29-5-8-34-9-6-29/h11-12,15H,1-10,13H2,(H,23,24)(H,25,26,27,28).
What are the key properties of 4-[1-[6-morpholin-4-yl-2-(1H-pyrazol-4-yl)-7H-purine-8-carbonyl]piperidin-4-yl]morpholin-3-one?
4-[1-[6-morpholin-4-yl-2-(1H-pyrazol-4-yl)-7H-purine-8-carbonyl]piperidin-4-yl]morpholin-3-one has a molecular weight of 481.52 g/mol, XLogP of 0.04, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[6-morpholin-4-yl-2-(1H-pyrazol-4-yl)-7H-purine-8-carbonyl]piperidin-4-yl]morpholin-3-one is sourced from PubChem (CID 122589753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).