4-methyl-1-[4-[5-[2-(2-methylpyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-2-pyridinyl]piperazin-1-yl]pentane-1,2-dione

C29H35N7O3 — CID 58441747

IUPAC4-methyl-1-[4-[5-[2-(2-methylpyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-2-pyridinyl]piperazin-1-yl]pentane-1,2-dione
SMILESCc1ncc(-c2cc(-c3ccc(N4CCN(C(=O)C(=O)CC(C)C)CC4)nc3)cc(N3CCOCC3)n2)cn1
InChIInChI=1S/C29H35N7O3/c1-20(2)14-26(37)29(38)36-8-6-34(7-9-36)27-5-4-22(17-32-27)23-15-25(24-18-30-21(3)31-19-24)33-28(16-23)35-10-12-39-13-11-35/h4-5,15-20H,6-14H2,1-3H3
InChIKeyGXAILMWTLLWVMB-UHFFFAOYSA-N
MW529.65 g/mol
LogP3.01
Rot. Bonds7

About 4-methyl-1-[4-[5-[2-(2-methylpyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-2-pyridinyl]piperazin-1-yl]pentane-1,2-dione

4-methyl-1-[4-[5-[2-(2-methylpyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-2-pyridinyl]piperazin-1-yl]pentane-1,2-dione (PubChem CID 58441747) has the molecular formula C29H35N7O3 and a molecular weight of 529.65 g/mol. Its IUPAC name is 4-methyl-1-[4-[5-[2-(2-methylpyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-2-pyridinyl]piperazin-1-yl]pentane-1,2-dione.

Molecular Properties

Compound Name4-methyl-1-[4-[5-[2-(2-methylpyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-2-pyridinyl]piperazin-1-yl]pentane-1,2-dione
PubChem CID58441747
Molecular FormulaC29H35N7O3
Molecular Weight529.65 g/mol
Exact Mass529.28
IUPAC Name4-methyl-1-[4-[5-[2-(2-methylpyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-2-pyridinyl]piperazin-1-yl]pentane-1,2-dione
SMILESCc1ncc(-c2cc(-c3ccc(N4CCN(C(=O)C(=O)CC(C)C)CC4)nc3)cc(N3CCOCC3)n2)cn1
InChIInChI=1S/C29H35N7O3/c1-20(2)14-26(37)29(38)36-8-6-34(7-9-36)27-5-4-22(17-32-27)23-15-25(24-18-30-21(3)31-19-24)33-28(16-23)35-10-12-39-13-11-35/h4-5,15-20H,6-14H2,1-3H3
InChIKeyGXAILMWTLLWVMB-UHFFFAOYSA-N
XLogP3.01
TPSA104.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.65
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[4-[5-[2-(2-methylpyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-2-pyridinyl]piperazin-1-yl]pentane-1,2-dione?
The IUPAC name of 4-methyl-1-[4-[5-[2-(2-methylpyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-2-pyridinyl]piperazin-1-yl]pentane-1,2-dione (CID 58441747) is 4-methyl-1-[4-[5-[2-(2-methylpyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-2-pyridinyl]piperazin-1-yl]pentane-1,2-dione.
What is the SMILES notation for 4-methyl-1-[4-[5-[2-(2-methylpyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-2-pyridinyl]piperazin-1-yl]pentane-1,2-dione?
The canonical SMILES for 4-methyl-1-[4-[5-[2-(2-methylpyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-2-pyridinyl]piperazin-1-yl]pentane-1,2-dione is Cc1ncc(-c2cc(-c3ccc(N4CCN(C(=O)C(=O)CC(C)C)CC4)nc3)cc(N3CCOCC3)n2)cn1.
What is the InChIKey of 4-methyl-1-[4-[5-[2-(2-methylpyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-2-pyridinyl]piperazin-1-yl]pentane-1,2-dione?
The InChIKey is GXAILMWTLLWVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O3/c1-20(2)14-26(37)29(38)36-8-6-34(7-9-36)27-5-4-22(17-32-27)23-15-25(24-18-30-21(3)31-19-24)33-28(16-23)35-10-12-39-13-11-35/h4-5,15-20H,6-14H2,1-3H3.
What are the key properties of 4-methyl-1-[4-[5-[2-(2-methylpyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-2-pyridinyl]piperazin-1-yl]pentane-1,2-dione?
4-methyl-1-[4-[5-[2-(2-methylpyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-2-pyridinyl]piperazin-1-yl]pentane-1,2-dione has a molecular weight of 529.65 g/mol, XLogP of 3.01, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[4-[5-[2-(2-methylpyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-2-pyridinyl]piperazin-1-yl]pentane-1,2-dione is sourced from PubChem (CID 58441747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).