[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

C19H25N9O4S — CID 122589749

IUPAC[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCn1cc(-c2nc(N3CCOCC3)c3[nH]c(C(=O)N4CCN(S(C)(=O)=O)CC4)nc3n2)cn1
InChIInChI=1S/C19H25N9O4S/c1-25-12-13(11-20-25)15-22-16-14(18(24-15)26-7-9-32-10-8-26)21-17(23-16)19(29)27-3-5-28(6-4-27)33(2,30)31/h11-12H,3-10H2,1-2H3,(H,21,22,23,24)
InChIKeySSTKJTJTJKEQHP-UHFFFAOYSA-N
MW475.54 g/mol
LogP-0.69
Rot. Bonds4

About [2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 122589749) has the molecular formula C19H25N9O4S and a molecular weight of 475.54 g/mol. Its IUPAC name is [2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
PubChem CID122589749
Molecular FormulaC19H25N9O4S
Molecular Weight475.54 g/mol
Exact Mass475.18
IUPAC Name[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCn1cc(-c2nc(N3CCOCC3)c3[nH]c(C(=O)N4CCN(S(C)(=O)=O)CC4)nc3n2)cn1
InChIInChI=1S/C19H25N9O4S/c1-25-12-13(11-20-25)15-22-16-14(18(24-15)26-7-9-32-10-8-26)21-17(23-16)19(29)27-3-5-28(6-4-27)33(2,30)31/h11-12H,3-10H2,1-2H3,(H,21,22,23,24)
InChIKeySSTKJTJTJKEQHP-UHFFFAOYSA-N
XLogP-0.69
TPSA142.44 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.54
LogP ≤ 5-0.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of [2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (CID 122589749) is [2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for [2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is Cn1cc(-c2nc(N3CCOCC3)c3[nH]c(C(=O)N4CCN(S(C)(=O)=O)CC4)nc3n2)cn1.
What is the InChIKey of [2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The InChIKey is SSTKJTJTJKEQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N9O4S/c1-25-12-13(11-20-25)15-22-16-14(18(24-15)26-7-9-32-10-8-26)21-17(23-16)19(29)27-3-5-28(6-4-27)33(2,30)31/h11-12H,3-10H2,1-2H3,(H,21,22,23,24).
What are the key properties of [2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 475.54 g/mol, XLogP of -0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 122589749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).