1-(cyclopropylmethyl)-4-[2-(dimethylamino)pyrimidin-5-yl]-N-(3-methoxypropyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid

C21H28F3N5O4 — CID 118743286

About 1-(cyclopropylmethyl)-4-[2-(dimethylamino)pyrimidin-5-yl]-N-(3-methoxypropyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid

1-(cyclopropylmethyl)-4-[2-(dimethylamino)pyrimidin-5-yl]-N-(3-methoxypropyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 118743286) has the molecular formula C21H28F3N5O4 and a molecular weight of 471.48 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-4-[2-(dimethylamino)pyrimidin-5-yl]-N-(3-methoxypropyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-(cyclopropylmethyl)-4-[2-(dimethylamino)pyrimidin-5-yl]-N-(3-methoxypropyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 118743286
• Molecular Formula: C21H28F3N5O4
• Molecular Weight: 471.48 g/mol
• Exact Mass: 471.21
• IUPAC Name: 1-(cyclopropylmethyl)-4-[2-(dimethylamino)pyrimidin-5-yl]-N-(3-methoxypropyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: COCCCNC(=O)c1cc(-c2cnc(N(C)C)nc2)cn1CC1CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H27N5O2.C2HF3O2/c1-23(2)19-21-10-16(11-22-19)15-9-17(18(25)20-7-4-8-26-3)24(13-15)12-14-5-6-14;3-2(4,5)1(6)7/h9-11,13-14H,4-8,12H2,1-3H3,(H,20,25);(H,6,7)
• InChIKey: XUNCIWRPJJXUSD-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 109.58 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	471.48
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-4-[2-(dimethylamino)pyrimidin-5-yl]-N-(3-methoxypropyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-(cyclopropylmethyl)-4-[2-(dimethylamino)pyrimidin-5-yl]-N-(3-methoxypropyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 118743286) is 1-(cyclopropylmethyl)-4-[2-(dimethylamino)pyrimidin-5-yl]-N-(3-methoxypropyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-(cyclopropylmethyl)-4-[2-(dimethylamino)pyrimidin-5-yl]-N-(3-methoxypropyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-(cyclopropylmethyl)-4-[2-(dimethylamino)pyrimidin-5-yl]-N-(3-methoxypropyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is COCCCNC(=O)c1cc(-c2cnc(N(C)C)nc2)cn1CC1CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-(cyclopropylmethyl)-4-[2-(dimethylamino)pyrimidin-5-yl]-N-(3-methoxypropyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is XUNCIWRPJJXUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2.C2HF3O2/c1-23(2)19-21-10-16(11-22-19)15-9-17(18(25)20-7-4-8-26-3)24(13-15)12-14-5-6-14;3-2(4,5)1(6)7/h9-11,13-14H,4-8,12H2,1-3H3,(H,20,25);(H,6,7).

What are the key properties of 1-(cyclopropylmethyl)-4-[2-(dimethylamino)pyrimidin-5-yl]-N-(3-methoxypropyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?

1-(cyclopropylmethyl)-4-[2-(dimethylamino)pyrimidin-5-yl]-N-(3-methoxypropyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 471.48 g/mol, XLogP of 2.82, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(cyclopropylmethyl)-4-[2-(dimethylamino)pyrimidin-5-yl]-N-(3-methoxypropyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).