2-[4-[1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-prop-2-ynylpropanamide

C24H29ClN4O4 — CID 123382122

About 2-[4-[1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-prop-2-ynylpropanamide

2-[4-[1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-prop-2-ynylpropanamide (PubChem CID 123382122) has the molecular formula C24H29ClN4O4 and a molecular weight of 472.97 g/mol. Its IUPAC name is 2-[4-[1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-prop-2-ynylpropanamide.

Molecular Properties

• Compound Name: 2-[4-[1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-prop-2-ynylpropanamide
• PubChem CID: 123382122
• Molecular Formula: C24H29ClN4O4
• Molecular Weight: 472.97 g/mol
• Exact Mass: 472.19
• IUPAC Name: 2-[4-[1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-prop-2-ynylpropanamide
• SMILES: C#CCNC(=O)C(C)c1ccc(OC2CCN(c3ncnc(OCC(C)(C)O)c3Cl)C2)cc1
• InChI: InChI=1S/C24H29ClN4O4/c1-5-11-26-22(30)16(2)17-6-8-18(9-7-17)33-19-10-12-29(13-19)21-20(25)23(28-15-27-21)32-14-24(3,4)31/h1,6-9,15-16,19,31H,10-14H2,2-4H3,(H,26,30)
• InChIKey: FKAOTJUBDSHIPP-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 96.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.97
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-prop-2-ynylpropanamide?

The IUPAC name of 2-[4-[1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-prop-2-ynylpropanamide (CID 123382122) is 2-[4-[1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-prop-2-ynylpropanamide.

What is the SMILES notation for 2-[4-[1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-prop-2-ynylpropanamide?

The canonical SMILES for 2-[4-[1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-prop-2-ynylpropanamide is C#CCNC(=O)C(C)c1ccc(OC2CCN(c3ncnc(OCC(C)(C)O)c3Cl)C2)cc1.

What is the InChIKey of 2-[4-[1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-prop-2-ynylpropanamide?

The InChIKey is FKAOTJUBDSHIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O4/c1-5-11-26-22(30)16(2)17-6-8-18(9-7-17)33-19-10-12-29(13-19)21-20(25)23(28-15-27-21)32-14-24(3,4)31/h1,6-9,15-16,19,31H,10-14H2,2-4H3,(H,26,30).

What are the key properties of 2-[4-[1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-prop-2-ynylpropanamide?

2-[4-[1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-prop-2-ynylpropanamide has a molecular weight of 472.97 g/mol, XLogP of 2.79, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-N-prop-2-ynylpropanamide is sourced from PubChem (CID 123382122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).