3-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea

C23H28N8O4 — CID 122573643

IUPAC3-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea
SMILESCOCCNc1cc(NC(=O)N(C)c2ccc(CN3CCN(C)CC3=O)c(C=O)n2)ncc1C#N
InChIInChI=1S/C23H28N8O4/c1-29-7-8-31(22(33)14-29)13-16-4-5-21(27-19(16)15-32)30(2)23(34)28-20-10-18(25-6-9-35-3)17(11-24)12-26-20/h4-5,10,12,15H,6-9,13-14H2,1-3H3,(H2,25,26,28,34)
InChIKeyWMIQOTMTEKRJFD-UHFFFAOYSA-N
MW480.53 g/mol
LogP1.16
Rot. Bonds9

About 3-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea

3-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea (PubChem CID 122573643) has the molecular formula C23H28N8O4 and a molecular weight of 480.53 g/mol. Its IUPAC name is 3-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea.

Molecular Properties

Compound Name3-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea
PubChem CID122573643
Molecular FormulaC23H28N8O4
Molecular Weight480.53 g/mol
Exact Mass480.22
IUPAC Name3-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea
SMILESCOCCNc1cc(NC(=O)N(C)c2ccc(CN3CCN(C)CC3=O)c(C=O)n2)ncc1C#N
InChIInChI=1S/C23H28N8O4/c1-29-7-8-31(22(33)14-29)13-16-4-5-21(27-19(16)15-32)30(2)23(34)28-20-10-18(25-6-9-35-3)17(11-24)12-26-20/h4-5,10,12,15H,6-9,13-14H2,1-3H3,(H2,25,26,28,34)
InChIKeyWMIQOTMTEKRJFD-UHFFFAOYSA-N
XLogP1.16
TPSA143.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea?
The IUPAC name of 3-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea (CID 122573643) is 3-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea.
What is the SMILES notation for 3-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea?
The canonical SMILES for 3-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea is COCCNc1cc(NC(=O)N(C)c2ccc(CN3CCN(C)CC3=O)c(C=O)n2)ncc1C#N.
What is the InChIKey of 3-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea?
The InChIKey is WMIQOTMTEKRJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8O4/c1-29-7-8-31(22(33)14-29)13-16-4-5-21(27-19(16)15-32)30(2)23(34)28-20-10-18(25-6-9-35-3)17(11-24)12-26-20/h4-5,10,12,15H,6-9,13-14H2,1-3H3,(H2,25,26,28,34).
What are the key properties of 3-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea?
3-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea has a molecular weight of 480.53 g/mol, XLogP of 1.16, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea is sourced from PubChem (CID 122573643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).