2-(3-fluoro-5-methylanilino)-4-[[6-[(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-N-prop-2-enylpyrimidine-5-carboxamide

C26H31FN8O — CID 172629215

About 2-(3-fluoro-5-methylanilino)-4-[[6-[(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-N-prop-2-enylpyrimidine-5-carboxamide

2-(3-fluoro-5-methylanilino)-4-[[6-[(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-N-prop-2-enylpyrimidine-5-carboxamide (PubChem CID 172629215) has the molecular formula C26H31FN8O and a molecular weight of 490.59 g/mol. Its IUPAC name is 2-(3-fluoro-5-methylanilino)-4-[[6-[(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-N-prop-2-enylpyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-(3-fluoro-5-methylanilino)-4-[[6-[(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-N-prop-2-enylpyrimidine-5-carboxamide
• PubChem CID: 172629215
• Molecular Formula: C26H31FN8O
• Molecular Weight: 490.59 g/mol
• Exact Mass: 490.26
• IUPAC Name: 2-(3-fluoro-5-methylanilino)-4-[[6-[(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-N-prop-2-enylpyrimidine-5-carboxamide
• SMILES: C=CCNC(=O)c1cnc(Nc2cc(C)cc(F)c2)nc1Nc1cccc(NC2CCN(C)CC2)n1
• InChI: InChI=1S/C26H31FN8O/c1-4-10-28-25(36)21-16-29-26(31-20-14-17(2)13-18(27)15-20)34-24(21)33-23-7-5-6-22(32-23)30-19-8-11-35(3)12-9-19/h4-7,13-16,19H,1,8-12H2,2-3H3,(H,28,36)(H3,29,30,31,32,33,34)
• InChIKey: HEHNEFSRHHCJPK-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 107.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.59
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-5-methylanilino)-4-[[6-[(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-N-prop-2-enylpyrimidine-5-carboxamide?

The IUPAC name of 2-(3-fluoro-5-methylanilino)-4-[[6-[(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-N-prop-2-enylpyrimidine-5-carboxamide (CID 172629215) is 2-(3-fluoro-5-methylanilino)-4-[[6-[(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-N-prop-2-enylpyrimidine-5-carboxamide.

What is the SMILES notation for 2-(3-fluoro-5-methylanilino)-4-[[6-[(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-N-prop-2-enylpyrimidine-5-carboxamide?

The canonical SMILES for 2-(3-fluoro-5-methylanilino)-4-[[6-[(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-N-prop-2-enylpyrimidine-5-carboxamide is C=CCNC(=O)c1cnc(Nc2cc(C)cc(F)c2)nc1Nc1cccc(NC2CCN(C)CC2)n1.

What is the InChIKey of 2-(3-fluoro-5-methylanilino)-4-[[6-[(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-N-prop-2-enylpyrimidine-5-carboxamide?

The InChIKey is HEHNEFSRHHCJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN8O/c1-4-10-28-25(36)21-16-29-26(31-20-14-17(2)13-18(27)15-20)34-24(21)33-23-7-5-6-22(32-23)30-19-8-11-35(3)12-9-19/h4-7,13-16,19H,1,8-12H2,2-3H3,(H,28,36)(H3,29,30,31,32,33,34).

What are the key properties of 2-(3-fluoro-5-methylanilino)-4-[[6-[(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-N-prop-2-enylpyrimidine-5-carboxamide?

2-(3-fluoro-5-methylanilino)-4-[[6-[(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-N-prop-2-enylpyrimidine-5-carboxamide has a molecular weight of 490.59 g/mol, XLogP of 4.23, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-fluoro-5-methylanilino)-4-[[6-[(1-methylpiperidin-4-yl)amino]-2-pyridinyl]amino]-N-prop-2-enylpyrimidine-5-carboxamide is sourced from PubChem (CID 172629215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).