N-[2-(dimethylamino)ethyl]-1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid

C20H27F3N6O3 — CID 118745396

IUPACN-[2-(dimethylamino)ethyl]-1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)CCNC(=O)c1cc(-c2cnc(N3CCCC3)nc2)cn1C.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N6O.C2HF3O2/c1-22(2)9-6-19-17(25)16-10-14(13-23(16)3)15-11-20-18(21-12-15)24-7-4-5-8-24;3-2(4,5)1(6)7/h10-13H,4-9H2,1-3H3,(H,19,25);(H,6,7)
InChIKeyKNVKMYJSDFTIJW-UHFFFAOYSA-N
MW456.47 g/mol
LogP2.01
Rot. Bonds6

About N-[2-(dimethylamino)ethyl]-1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid

N-[2-(dimethylamino)ethyl]-1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 118745396) has the molecular formula C20H27F3N6O3 and a molecular weight of 456.47 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID118745396
Molecular FormulaC20H27F3N6O3
Molecular Weight456.47 g/mol
Exact Mass456.21
IUPAC NameN-[2-(dimethylamino)ethyl]-1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)CCNC(=O)c1cc(-c2cnc(N3CCCC3)nc2)cn1C.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N6O.C2HF3O2/c1-22(2)9-6-19-17(25)16-10-14(13-23(16)3)15-11-20-18(21-12-15)24-7-4-5-8-24;3-2(4,5)1(6)7/h10-13H,4-9H2,1-3H3,(H,19,25);(H,6,7)
InChIKeyKNVKMYJSDFTIJW-UHFFFAOYSA-N
XLogP2.01
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-(dimethylamino)ethyl]-1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 118745396) is N-[2-(dimethylamino)ethyl]-1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is CN(C)CCNC(=O)c1cc(-c2cnc(N3CCCC3)nc2)cn1C.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is KNVKMYJSDFTIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O.C2HF3O2/c1-22(2)9-6-19-17(25)16-10-14(13-23(16)3)15-11-20-18(21-12-15)24-7-4-5-8-24;3-2(4,5)1(6)7/h10-13H,4-9H2,1-3H3,(H,19,25);(H,6,7).
What are the key properties of N-[2-(dimethylamino)ethyl]-1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[2-(dimethylamino)ethyl]-1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 456.47 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).