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

C26H30FN7O3 — CID 146620350

IUPAC3-[5-(2-cyclopropylethynyl)-4-(2-fluoroethylamino)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea
SMILESCN1CCN(Cc2ccc(N(C)C(=O)Nc3cc(NCCF)c(C#CC4CC4)cn3)nc2C=O)C(=O)C1
InChIInChI=1S/C26H30FN7O3/c1-32-11-12-34(25(36)16-32)15-20-7-8-24(30-22(20)17-35)33(2)26(37)31-23-13-21(28-10-9-27)19(14-29-23)6-5-18-3-4-18/h7-8,13-14,17-18H,3-4,9-12,15-16H2,1-2H3,(H2,28,29,31,37)
InChIKeyHZLPYDSMELAZMT-UHFFFAOYSA-N
MW507.57 g/mol
LogP2.37
Rot. Bonds8

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

3-[5-(2-cyclopropylethynyl)-4-(2-fluoroethylamino)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea (PubChem CID 146620350) has the molecular formula C26H30FN7O3 and a molecular weight of 507.57 g/mol. Its IUPAC name is 3-[5-(2-cyclopropylethynyl)-4-(2-fluoroethylamino)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea.

Molecular Properties

Compound Name3-[5-(2-cyclopropylethynyl)-4-(2-fluoroethylamino)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea
PubChem CID146620350
Molecular FormulaC26H30FN7O3
Molecular Weight507.57 g/mol
Exact Mass507.24
IUPAC Name3-[5-(2-cyclopropylethynyl)-4-(2-fluoroethylamino)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea
SMILESCN1CCN(Cc2ccc(N(C)C(=O)Nc3cc(NCCF)c(C#CC4CC4)cn3)nc2C=O)C(=O)C1
InChIInChI=1S/C26H30FN7O3/c1-32-11-12-34(25(36)16-32)15-20-7-8-24(30-22(20)17-35)33(2)26(37)31-23-13-21(28-10-9-27)19(14-29-23)6-5-18-3-4-18/h7-8,13-14,17-18H,3-4,9-12,15-16H2,1-2H3,(H2,28,29,31,37)
InChIKeyHZLPYDSMELAZMT-UHFFFAOYSA-N
XLogP2.37
TPSA110.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.57
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[5-(2-cyclopropylethynyl)-4-(2-fluoroethylamino)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-cyclopropylethynyl)-4-(2-fluoroethylamino)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea?
The IUPAC name of 3-[5-(2-cyclopropylethynyl)-4-(2-fluoroethylamino)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea (CID 146620350) is 3-[5-(2-cyclopropylethynyl)-4-(2-fluoroethylamino)-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-(2-cyclopropylethynyl)-4-(2-fluoroethylamino)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea?
The canonical SMILES for 3-[5-(2-cyclopropylethynyl)-4-(2-fluoroethylamino)-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(NCCF)c(C#CC4CC4)cn3)nc2C=O)C(=O)C1.
What is the InChIKey of 3-[5-(2-cyclopropylethynyl)-4-(2-fluoroethylamino)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea?
The InChIKey is HZLPYDSMELAZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN7O3/c1-32-11-12-34(25(36)16-32)15-20-7-8-24(30-22(20)17-35)33(2)26(37)31-23-13-21(28-10-9-27)19(14-29-23)6-5-18-3-4-18/h7-8,13-14,17-18H,3-4,9-12,15-16H2,1-2H3,(H2,28,29,31,37).
What are the key properties of 3-[5-(2-cyclopropylethynyl)-4-(2-fluoroethylamino)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea?
3-[5-(2-cyclopropylethynyl)-4-(2-fluoroethylamino)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea has a molecular weight of 507.57 g/mol, XLogP of 2.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-cyclopropylethynyl)-4-(2-fluoroethylamino)-2-pyridinyl]-1-[6-formyl-5-[(4-methyl-2-oxopiperazin-1-yl)methyl]-2-pyridinyl]-1-methylurea is sourced from PubChem (CID 146620350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).