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

C24H27N7O3 — CID 159938875

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

3-[5-cyano-4-(cyclopropylmethyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea (PubChem CID 159938875) has the molecular formula C24H27N7O3 and a molecular weight of 461.53 g/mol. Its IUPAC name is 3-[5-cyano-4-(cyclopropylmethyl)-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-(cyclopropylmethyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea
• PubChem CID: 159938875
• Molecular Formula: C24H27N7O3
• Molecular Weight: 461.53 g/mol
• Exact Mass: 461.22
• IUPAC Name: 3-[5-cyano-4-(cyclopropylmethyl)-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(CC4CC4)c(C#N)cn3)nc2C=O)C(=O)C1
• InChI: InChI=1S/C24H27N7O3/c1-29-7-8-31(23(33)14-29)13-17-5-6-22(27-20(17)15-32)30(2)24(34)28-21-10-18(9-16-3-4-16)19(11-25)12-26-21/h5-6,10,12,15-16H,3-4,7-9,13-14H2,1-2H3,(H,26,28,34)
• InChIKey: GFLBFXKYUHKCPT-UHFFFAOYSA-N
• XLogP: 2.06
• TPSA: 122.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.53
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-cyano-4-(cyclopropylmethyl)-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-(cyclopropylmethyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea (CID 159938875) is 3-[5-cyano-4-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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-(cyclopropylmethyl)-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(CC4CC4)c(C#N)cn3)nc2C=O)C(=O)C1.

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

The InChIKey is GFLBFXKYUHKCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O3/c1-29-7-8-31(23(33)14-29)13-17-5-6-22(27-20(17)15-32)30(2)24(34)28-21-10-18(9-16-3-4-16)19(11-25)12-26-21/h5-6,10,12,15-16H,3-4,7-9,13-14H2,1-2H3,(H,26,28,34).

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

3-[5-cyano-4-(cyclopropylmethyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea has a molecular weight of 461.53 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-cyano-4-(cyclopropylmethyl)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea is sourced from PubChem (CID 159938875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).