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

C24H27N7O4 — CID 146620341

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

3-[5-cyano-4-(cyclopropylmethoxy)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea (PubChem CID 146620341) has the molecular formula C24H27N7O4 and a molecular weight of 477.53 g/mol. Its IUPAC name is 3-[5-cyano-4-(cyclopropylmethoxy)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea.

Molecular Properties

• Compound Name: 3-[5-cyano-4-(cyclopropylmethoxy)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea
• PubChem CID: 146620341
• Molecular Formula: C24H27N7O4
• Molecular Weight: 477.53 g/mol
• Exact Mass: 477.21
• IUPAC Name: 3-[5-cyano-4-(cyclopropylmethoxy)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea
• SMILES: CN1CCN(Cc2ccc(N(C)C(=O)Nc3cc(OCC4CC4)c(C#N)cn3)nc2C=O)C(=O)C1
• InChI: InChI=1S/C24H27N7O4/c1-29-7-8-31(23(33)13-29)12-17-5-6-22(27-19(17)14-32)30(2)24(34)28-21-9-20(18(10-25)11-26-21)35-15-16-3-4-16/h5-6,9,11,14,16H,3-4,7-8,12-13,15H2,1-2H3,(H,26,28,34)
• InChIKey: DGSQSQHSKACXPT-UHFFFAOYSA-N
• XLogP: 1.89
• TPSA: 131.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.53
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-cyano-4-(cyclopropylmethoxy)-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-(cyclopropylmethoxy)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea (CID 146620341) is 3-[5-cyano-4-(cyclopropylmethoxy)-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-(cyclopropylmethoxy)-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-(cyclopropylmethoxy)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea is CN1CCN(Cc2ccc(N(C)C(=O)Nc3cc(OCC4CC4)c(C#N)cn3)nc2C=O)C(=O)C1.

What is the InChIKey of 3-[5-cyano-4-(cyclopropylmethoxy)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea?

The InChIKey is DGSQSQHSKACXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O4/c1-29-7-8-31(23(33)13-29)12-17-5-6-22(27-19(17)14-32)30(2)24(34)28-21-9-20(18(10-25)11-26-21)35-15-16-3-4-16/h5-6,9,11,14,16H,3-4,7-8,12-13,15H2,1-2H3,(H,26,28,34).

What are the key properties of 3-[5-cyano-4-(cyclopropylmethoxy)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea?

3-[5-cyano-4-(cyclopropylmethoxy)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea has a molecular weight of 477.53 g/mol, XLogP of 1.89, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-cyano-4-(cyclopropylmethoxy)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea is sourced from PubChem (CID 146620341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).