[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]-[(3S)-3-morpholin-4-ylpiperidin-1-yl]methanone

C23H31N9O3 — CID 122589741

IUPAC[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]-[(3S)-3-morpholin-4-ylpiperidin-1-yl]methanone
SMILESCn1cc(-c2nc(N3CCOCC3)c3[nH]c(C(=O)N4CCC[C@H](N5CCOCC5)C4)nc3n2)cn1
InChIInChI=1S/C23H31N9O3/c1-29-14-16(13-24-29)19-26-20-18(22(28-19)31-7-11-35-12-8-31)25-21(27-20)23(33)32-4-2-3-17(15-32)30-5-9-34-10-6-30/h13-14,17H,2-12,15H2,1H3,(H,25,26,27,28)/t17-/m0/s1
InChIKeyWMNGZBPVCODYDK-KRWDZBQOSA-N
MW481.56 g/mol
LogP0.53
Rot. Bonds4

About [2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]-[(3S)-3-morpholin-4-ylpiperidin-1-yl]methanone

[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]-[(3S)-3-morpholin-4-ylpiperidin-1-yl]methanone (PubChem CID 122589741) has the molecular formula C23H31N9O3 and a molecular weight of 481.56 g/mol. Its IUPAC name is [2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]-[(3S)-3-morpholin-4-ylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]-[(3S)-3-morpholin-4-ylpiperidin-1-yl]methanone
PubChem CID122589741
Molecular FormulaC23H31N9O3
Molecular Weight481.56 g/mol
Exact Mass481.25
IUPAC Name[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]-[(3S)-3-morpholin-4-ylpiperidin-1-yl]methanone
SMILESCn1cc(-c2nc(N3CCOCC3)c3[nH]c(C(=O)N4CCC[C@H](N5CCOCC5)C4)nc3n2)cn1
InChIInChI=1S/C23H31N9O3/c1-29-14-16(13-24-29)19-26-20-18(22(28-19)31-7-11-35-12-8-31)25-21(27-20)23(33)32-4-2-3-17(15-32)30-5-9-34-10-6-30/h13-14,17H,2-12,15H2,1H3,(H,25,26,27,28)/t17-/m0/s1
InChIKeyWMNGZBPVCODYDK-KRWDZBQOSA-N
XLogP0.53
TPSA117.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 50.53
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]-[(3S)-3-morpholin-4-ylpiperidin-1-yl]methanone?
The IUPAC name of [2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]-[(3S)-3-morpholin-4-ylpiperidin-1-yl]methanone (CID 122589741) is [2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]-[(3S)-3-morpholin-4-ylpiperidin-1-yl]methanone.
What is the SMILES notation for [2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]-[(3S)-3-morpholin-4-ylpiperidin-1-yl]methanone?
The canonical SMILES for [2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]-[(3S)-3-morpholin-4-ylpiperidin-1-yl]methanone is Cn1cc(-c2nc(N3CCOCC3)c3[nH]c(C(=O)N4CCC[C@H](N5CCOCC5)C4)nc3n2)cn1.
What is the InChIKey of [2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]-[(3S)-3-morpholin-4-ylpiperidin-1-yl]methanone?
The InChIKey is WMNGZBPVCODYDK-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H31N9O3/c1-29-14-16(13-24-29)19-26-20-18(22(28-19)31-7-11-35-12-8-31)25-21(27-20)23(33)32-4-2-3-17(15-32)30-5-9-34-10-6-30/h13-14,17H,2-12,15H2,1H3,(H,25,26,27,28)/t17-/m0/s1.
What are the key properties of [2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]-[(3S)-3-morpholin-4-ylpiperidin-1-yl]methanone?
[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]-[(3S)-3-morpholin-4-ylpiperidin-1-yl]methanone has a molecular weight of 481.56 g/mol, XLogP of 0.53, 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]-[(3S)-3-morpholin-4-ylpiperidin-1-yl]methanone is sourced from PubChem (CID 122589741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).