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

C24H32F6N6O5 — CID 155841812

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

1-(cyclopropylmethyl)-N-[3-(dimethylamino)propyl]-4-[2-(dimethylamino)pyrimidin-5-yl]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155841812) has the molecular formula C24H32F6N6O5 and a molecular weight of 598.55 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-N-[3-(dimethylamino)propyl]-4-[2-(dimethylamino)pyrimidin-5-yl]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-(cyclopropylmethyl)-N-[3-(dimethylamino)propyl]-4-[2-(dimethylamino)pyrimidin-5-yl]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155841812
• Molecular Formula: C24H32F6N6O5
• Molecular Weight: 598.55 g/mol
• Exact Mass: 598.23
• IUPAC Name: 1-(cyclopropylmethyl)-N-[3-(dimethylamino)propyl]-4-[2-(dimethylamino)pyrimidin-5-yl]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN(C)CCCNC(=O)c1cc(-c2cnc(N(C)C)nc2)cn1CC1CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H30N6O.2C2HF3O2/c1-24(2)9-5-8-21-19(27)18-10-16(14-26(18)13-15-6-7-15)17-11-22-20(23-12-17)25(3)4;2*3-2(4,5)1(6)7/h10-12,14-15H,5-9,13H2,1-4H3,(H,21,27);2*(H,6,7)
• InChIKey: VBAQXNAZORYCBS-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 140.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.55
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-(cyclopropylmethyl)-N-[3-(dimethylamino)propyl]-4-[2-(dimethylamino)pyrimidin-5-yl]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155841812) is 1-(cyclopropylmethyl)-N-[3-(dimethylamino)propyl]-4-[2-(dimethylamino)pyrimidin-5-yl]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

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

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

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

The InChIKey is VBAQXNAZORYCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O.2C2HF3O2/c1-24(2)9-5-8-21-19(27)18-10-16(14-26(18)13-15-6-7-15)17-11-22-20(23-12-17)25(3)4;2*3-2(4,5)1(6)7/h10-12,14-15H,5-9,13H2,1-4H3,(H,21,27);2*(H,6,7).

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

1-(cyclopropylmethyl)-N-[3-(dimethylamino)propyl]-4-[2-(dimethylamino)pyrimidin-5-yl]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 598.55 g/mol, XLogP of 3.37, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(cyclopropylmethyl)-N-[3-(dimethylamino)propyl]-4-[2-(dimethylamino)pyrimidin-5-yl]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155841812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).