N-(2-(1,3-Benzodioxol-5-YL)ethyl)-1-(2-(1H-imidazol-1-YL)-6-methylpyrimidin-4-YL)-D-prolinamide

C22H24N6O3 — CID 16115747

IUPAC(2R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-2-carboxamide
SMILESCC1=CC(=NC(=N1)N2C=CN=C2)N3CCC[C@@H]3C(=O)NCCC4=CC5=C(C=C4)OCO5
InChIInChI=1S/C22H24N6O3/c1-15-11-20(26-22(25-15)27-10-8-23-13-27)28-9-2-3-17(28)21(29)24-7-6-16-4-5-18-19(12-16)31-14-30-18/h4-5,8,10-13,17H,2-3,6-7,9,14H2,1H3,(H,24,29)/t17-/m1/s1
InChIKeyLBCGUKCXRVUULK-QGZVFWFLSA-N
MW420.50 g/mol
LogP2.80
Rot. Bonds6

About N-(2-(1,3-Benzodioxol-5-YL)ethyl)-1-(2-(1H-imidazol-1-YL)-6-methylpyrimidin-4-YL)-D-prolinamide

N-(2-(1,3-Benzodioxol-5-YL)ethyl)-1-(2-(1H-imidazol-1-YL)-6-methylpyrimidin-4-YL)-D-prolinamide (PubChem CID 16115747) has the molecular formula C22H24N6O3 and a molecular weight of 420.50 g/mol. Its IUPAC name is (2R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(2-(1,3-Benzodioxol-5-YL)ethyl)-1-(2-(1H-imidazol-1-YL)-6-methylpyrimidin-4-YL)-D-prolinamide
PubChem CID16115747
Molecular FormulaC22H24N6O3
Molecular Weight420.50 g/mol
Exact Mass420.19
IUPAC Name(2R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-2-carboxamide
SMILESCC1=CC(=NC(=N1)N2C=CN=C2)N3CCC[C@@H]3C(=O)NCCC4=CC5=C(C=C4)OCO5
InChIInChI=1S/C22H24N6O3/c1-15-11-20(26-22(25-15)27-10-8-23-13-27)28-9-2-3-17(28)21(29)24-7-6-16-4-5-18-19(12-16)31-14-30-18/h4-5,8,10-13,17H,2-3,6-7,9,14H2,1H3,(H,24,29)/t17-/m1/s1
InChIKeyLBCGUKCXRVUULK-QGZVFWFLSA-N
XLogP2.80
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity624

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(2-(1,3-Benzodioxol-5-YL)ethyl)-1-(2-(1H-imidazol-1-YL)-6-methylpyrimidin-4-YL)-D-prolinamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (3S)-3-{2-[(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl}-4-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 16116169
3-{[(Benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-methyl}-4-(2-imidazol-1-yl-pyrimidin-4-yl)-piperazine-1-carboxylic acid methyl ester
CID 10390369
N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-2-piperazineacetamide
CID 16114993
N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-4-(6-fluoropyridin-2-yl)-2-piperazineacetamide
CID 16115113
Ethyl 2-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]acetate
CID 16115114
2-((R)-1-(2-(1H-imidazol-1-yl)pyrimidin-4-yl)pyrrolidin-2-yl)-N-(benzo[d][1,3]dioxol-5-ylmethyl)acetamide
CID 16115745
4-(acetyl)-N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-2-piperazineacetamide
CID 16115898
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-methylsulfonylpiperazin-2-yl]acetamide
CID 16115899
N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-4-methyl-2-piperazineacetamide
CID 16115900
N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-4-[(phenylmethoxy)carbonyl]piperazine-2-acetamide
CID 16116046
N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)-4-pyrimidinyl]-2-piperidineacetamide
CID 16116170
(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 56955086

Frequently Asked Questions

What is the IUPAC name of N-(2-(1,3-Benzodioxol-5-YL)ethyl)-1-(2-(1H-imidazol-1-YL)-6-methylpyrimidin-4-YL)-D-prolinamide?
The IUPAC name of N-(2-(1,3-Benzodioxol-5-YL)ethyl)-1-(2-(1H-imidazol-1-YL)-6-methylpyrimidin-4-YL)-D-prolinamide (CID 16115747) is (2R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(2-(1,3-Benzodioxol-5-YL)ethyl)-1-(2-(1H-imidazol-1-YL)-6-methylpyrimidin-4-YL)-D-prolinamide?
The canonical SMILES for N-(2-(1,3-Benzodioxol-5-YL)ethyl)-1-(2-(1H-imidazol-1-YL)-6-methylpyrimidin-4-YL)-D-prolinamide is CC1=CC(=NC(=N1)N2C=CN=C2)N3CCC[C@@H]3C(=O)NCCC4=CC5=C(C=C4)OCO5.
What is the InChIKey of N-(2-(1,3-Benzodioxol-5-YL)ethyl)-1-(2-(1H-imidazol-1-YL)-6-methylpyrimidin-4-YL)-D-prolinamide?
The InChIKey is LBCGUKCXRVUULK-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H24N6O3/c1-15-11-20(26-22(25-15)27-10-8-23-13-27)28-9-2-3-17(28)21(29)24-7-6-16-4-5-18-19(12-16)31-14-30-18/h4-5,8,10-13,17H,2-3,6-7,9,14H2,1H3,(H,24,29)/t17-/m1/s1.
What are the key properties of N-(2-(1,3-Benzodioxol-5-YL)ethyl)-1-(2-(1H-imidazol-1-YL)-6-methylpyrimidin-4-YL)-D-prolinamide?
N-(2-(1,3-Benzodioxol-5-YL)ethyl)-1-(2-(1H-imidazol-1-YL)-6-methylpyrimidin-4-YL)-D-prolinamide has a molecular weight of 420.50 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-(1,3-Benzodioxol-5-YL)ethyl)-1-(2-(1H-imidazol-1-YL)-6-methylpyrimidin-4-YL)-D-prolinamide is sourced from PubChem (CID 16115747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).