5-(2-amino-5-ethynylpyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide;5-(2-amino-5-ethynylpyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide

C42H42Cl2N10O3Si — CID 160794312

About 5-(2-amino-5-ethynylpyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide;5-(2-amino-5-ethynylpyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide

5-(2-amino-5-ethynylpyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide;5-(2-amino-5-ethynylpyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide (PubChem CID 160794312) has the molecular formula C42H42Cl2N10O3Si and a molecular weight of 833.86 g/mol. Its IUPAC name is 5-(2-amino-5-ethynylpyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide;5-(2-amino-5-ethynylpyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-(2-amino-5-ethynylpyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide;5-(2-amino-5-ethynylpyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide
• PubChem CID: 160794312
• Molecular Formula: C42H42Cl2N10O3Si
• Molecular Weight: 833.86 g/mol
• Exact Mass: 832.26
• IUPAC Name: 5-(2-amino-5-ethynylpyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide;5-(2-amino-5-ethynylpyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide
• SMILES: C#Cc1cnc(N)nc1-c1cc(C(N)=O)c(-c2cc(Cl)ccc2C)[nH]1.C#Cc1cnc(N)nc1-c1cc(C(N)=O)c(-c2cc(Cl)ccc2C)n1COCC[Si](C)(C)C
• InChI: InChI=1S/C24H28ClN5O2Si.C18H14ClN5O/c1-6-16-13-28-24(27)29-21(16)20-12-19(23(26)31)22(18-11-17(25)8-7-15(18)2)30(20)14-32-9-10-33(3,4)5;1-3-10-8-22-18(21)24-15(10)14-7-13(17(20)25)16(23-14)12-6-11(19)5-4-9(12)2/h1,7-8,11-13H,9-10,14H2,2-5H3,(H2,26,31)(H2,27,28,29);1,4-8,23H,2H3,(H2,20,25)(H2,21,22,24)
• InChIKey: SCFSQPJKTIKXBF-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 219.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.86
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(2-amino-5-ethynylpyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide;5-(2-amino-5-ethynylpyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide?

The IUPAC name of 5-(2-amino-5-ethynylpyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide;5-(2-amino-5-ethynylpyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide (CID 160794312) is 5-(2-amino-5-ethynylpyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide;5-(2-amino-5-ethynylpyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide.

What is the SMILES notation for 5-(2-amino-5-ethynylpyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide;5-(2-amino-5-ethynylpyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide?

The canonical SMILES for 5-(2-amino-5-ethynylpyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide;5-(2-amino-5-ethynylpyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide is C#Cc1cnc(N)nc1-c1cc(C(N)=O)c(-c2cc(Cl)ccc2C)[nH]1.C#Cc1cnc(N)nc1-c1cc(C(N)=O)c(-c2cc(Cl)ccc2C)n1COCC[Si](C)(C)C.

What is the InChIKey of 5-(2-amino-5-ethynylpyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide;5-(2-amino-5-ethynylpyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide?

The InChIKey is SCFSQPJKTIKXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O2Si.C18H14ClN5O/c1-6-16-13-28-24(27)29-21(16)20-12-19(23(26)31)22(18-11-17(25)8-7-15(18)2)30(20)14-32-9-10-33(3,4)5;1-3-10-8-22-18(21)24-15(10)14-7-13(17(20)25)16(23-14)12-6-11(19)5-4-9(12)2/h1,7-8,11-13H,9-10,14H2,2-5H3,(H2,26,31)(H2,27,28,29);1,4-8,23H,2H3,(H2,20,25)(H2,21,22,24).

What are the key properties of 5-(2-amino-5-ethynylpyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide;5-(2-amino-5-ethynylpyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide?

5-(2-amino-5-ethynylpyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide;5-(2-amino-5-ethynylpyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide has a molecular weight of 833.86 g/mol, XLogP of 7.31, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-amino-5-ethynylpyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide;5-(2-amino-5-ethynylpyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxamide is sourced from PubChem (CID 160794312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).