2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-N-(2-pyridin-3-ylethyl)-7H-purine-8-carboxamide

C21H23N9O2 — CID 134324439

IUPAC2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-N-(2-pyridin-3-ylethyl)-7H-purine-8-carboxamide
SMILESCn1cc(-c2nc(N3CCOCC3)c3[nH]c(C(=O)NCCc4cccnc4)nc3n2)cn1
InChIInChI=1S/C21H23N9O2/c1-29-13-15(12-24-29)17-26-18-16(20(28-17)30-7-9-32-10-8-30)25-19(27-18)21(31)23-6-4-14-3-2-5-22-11-14/h2-3,5,11-13H,4,6-10H2,1H3,(H,23,31)(H,25,26,27,28)
InChIKeyLNYCBFQANKQPFX-UHFFFAOYSA-N
MW433.48 g/mol
LogP0.96
Rot. Bonds6

About 2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-N-(2-pyridin-3-ylethyl)-7H-purine-8-carboxamide

2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-N-(2-pyridin-3-ylethyl)-7H-purine-8-carboxamide (PubChem CID 134324439) has the molecular formula C21H23N9O2 and a molecular weight of 433.48 g/mol. Its IUPAC name is 2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-N-(2-pyridin-3-ylethyl)-7H-purine-8-carboxamide.

Molecular Properties

Compound Name2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-N-(2-pyridin-3-ylethyl)-7H-purine-8-carboxamide
PubChem CID134324439
Molecular FormulaC21H23N9O2
Molecular Weight433.48 g/mol
Exact Mass433.20
IUPAC Name2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-N-(2-pyridin-3-ylethyl)-7H-purine-8-carboxamide
SMILESCn1cc(-c2nc(N3CCOCC3)c3[nH]c(C(=O)NCCc4cccnc4)nc3n2)cn1
InChIInChI=1S/C21H23N9O2/c1-29-13-15(12-24-29)17-26-18-16(20(28-17)30-7-9-32-10-8-30)25-19(27-18)21(31)23-6-4-14-3-2-5-22-11-14/h2-3,5,11-13H,4,6-10H2,1H3,(H,23,31)(H,25,26,27,28)
InChIKeyLNYCBFQANKQPFX-UHFFFAOYSA-N
XLogP0.96
TPSA126.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-N-(2-pyridin-3-ylethyl)-7H-purine-8-carboxamide?
The IUPAC name of 2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-N-(2-pyridin-3-ylethyl)-7H-purine-8-carboxamide (CID 134324439) is 2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-N-(2-pyridin-3-ylethyl)-7H-purine-8-carboxamide.
What is the SMILES notation for 2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-N-(2-pyridin-3-ylethyl)-7H-purine-8-carboxamide?
The canonical SMILES for 2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-N-(2-pyridin-3-ylethyl)-7H-purine-8-carboxamide is Cn1cc(-c2nc(N3CCOCC3)c3[nH]c(C(=O)NCCc4cccnc4)nc3n2)cn1.
What is the InChIKey of 2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-N-(2-pyridin-3-ylethyl)-7H-purine-8-carboxamide?
The InChIKey is LNYCBFQANKQPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N9O2/c1-29-13-15(12-24-29)17-26-18-16(20(28-17)30-7-9-32-10-8-30)25-19(27-18)21(31)23-6-4-14-3-2-5-22-11-14/h2-3,5,11-13H,4,6-10H2,1H3,(H,23,31)(H,25,26,27,28).
What are the key properties of 2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-N-(2-pyridin-3-ylethyl)-7H-purine-8-carboxamide?
2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-N-(2-pyridin-3-ylethyl)-7H-purine-8-carboxamide has a molecular weight of 433.48 g/mol, XLogP of 0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-N-(2-pyridin-3-ylethyl)-7H-purine-8-carboxamide is sourced from PubChem (CID 134324439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).