(2R)-N-(2-(benzo[d][1,3]dioxol-5-yl)ethyl)-1-(6-ethyl-2-(1H-imidazol-1-yl)pyrimidin-4-yl)pyrrolidine-2-carboxamide

C23H26N6O3 — CID 16115748

IUPAC(2R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(6-ethyl-2-imidazol-1-ylpyrimidin-4-yl)pyrrolidine-2-carboxamide
SMILESCCC1=CC(=NC(=N1)N2C=CN=C2)N3CCC[C@@H]3C(=O)NCCC4=CC5=C(C=C4)OCO5
InChIInChI=1S/C23H26N6O3/c1-2-17-13-21(27-23(26-17)28-11-9-24-14-28)29-10-3-4-18(29)22(30)25-8-7-16-5-6-19-20(12-16)32-15-31-19/h5-6,9,11-14,18H,2-4,7-8,10,15H2,1H3,(H,25,30)/t18-/m1/s1
InChIKeyBXVNHBCLUUHXBC-GOSISDBHSA-N
MW434.50 g/mol
LogP3.20
Rot. Bonds7

About (2R)-N-(2-(benzo[d][1,3]dioxol-5-yl)ethyl)-1-(6-ethyl-2-(1H-imidazol-1-yl)pyrimidin-4-yl)pyrrolidine-2-carboxamide

(2R)-N-(2-(benzo[d][1,3]dioxol-5-yl)ethyl)-1-(6-ethyl-2-(1H-imidazol-1-yl)pyrimidin-4-yl)pyrrolidine-2-carboxamide (PubChem CID 16115748) has the molecular formula C23H26N6O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is (2R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(6-ethyl-2-imidazol-1-ylpyrimidin-4-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-(2-(benzo[d][1,3]dioxol-5-yl)ethyl)-1-(6-ethyl-2-(1H-imidazol-1-yl)pyrimidin-4-yl)pyrrolidine-2-carboxamide
PubChem CID16115748
Molecular FormulaC23H26N6O3
Molecular Weight434.50 g/mol
Exact Mass434.21
IUPAC Name(2R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(6-ethyl-2-imidazol-1-ylpyrimidin-4-yl)pyrrolidine-2-carboxamide
SMILESCCC1=CC(=NC(=N1)N2C=CN=C2)N3CCC[C@@H]3C(=O)NCCC4=CC5=C(C=C4)OCO5
InChIInChI=1S/C23H26N6O3/c1-2-17-13-21(27-23(26-17)28-11-9-24-14-28)29-10-3-4-18(29)22(30)25-8-7-16-5-6-19-20(12-16)32-15-31-19/h5-6,9,11-14,18H,2-4,7-8,10,15H2,1H3,(H,25,30)/t18-/m1/s1
InChIKeyBXVNHBCLUUHXBC-GOSISDBHSA-N
XLogP3.20
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity639

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-(benzo[d][1,3]dioxol-5-yl)ethyl)-1-(6-ethyl-2-(1H-imidazol-1-yl)pyrimidin-4-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-(2-(benzo[d][1,3]dioxol-5-yl)ethyl)-1-(6-ethyl-2-(1H-imidazol-1-yl)pyrimidin-4-yl)pyrrolidine-2-carboxamide (CID 16115748) is (2R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(6-ethyl-2-imidazol-1-ylpyrimidin-4-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-(2-(benzo[d][1,3]dioxol-5-yl)ethyl)-1-(6-ethyl-2-(1H-imidazol-1-yl)pyrimidin-4-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-(2-(benzo[d][1,3]dioxol-5-yl)ethyl)-1-(6-ethyl-2-(1H-imidazol-1-yl)pyrimidin-4-yl)pyrrolidine-2-carboxamide is CCC1=CC(=NC(=N1)N2C=CN=C2)N3CCC[C@@H]3C(=O)NCCC4=CC5=C(C=C4)OCO5.
What is the InChIKey of (2R)-N-(2-(benzo[d][1,3]dioxol-5-yl)ethyl)-1-(6-ethyl-2-(1H-imidazol-1-yl)pyrimidin-4-yl)pyrrolidine-2-carboxamide?
The InChIKey is BXVNHBCLUUHXBC-GOSISDBHSA-N. The full InChI is InChI=1S/C23H26N6O3/c1-2-17-13-21(27-23(26-17)28-11-9-24-14-28)29-10-3-4-18(29)22(30)25-8-7-16-5-6-19-20(12-16)32-15-31-19/h5-6,9,11-14,18H,2-4,7-8,10,15H2,1H3,(H,25,30)/t18-/m1/s1.
What are the key properties of (2R)-N-(2-(benzo[d][1,3]dioxol-5-yl)ethyl)-1-(6-ethyl-2-(1H-imidazol-1-yl)pyrimidin-4-yl)pyrrolidine-2-carboxamide?
(2R)-N-(2-(benzo[d][1,3]dioxol-5-yl)ethyl)-1-(6-ethyl-2-(1H-imidazol-1-yl)pyrimidin-4-yl)pyrrolidine-2-carboxamide has a molecular weight of 434.50 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-(benzo[d][1,3]dioxol-5-yl)ethyl)-1-(6-ethyl-2-(1H-imidazol-1-yl)pyrimidin-4-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 16115748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).