2-phenyl-1-[(3R)-3-[[[5-[6-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]ethanone

C42H41N7O2 — CID 51036231

IUPAC2-phenyl-1-[(3R)-3-[[[5-[6-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]ethanone
SMILESO=C(Cc1ccccc1)N1CC[C@H](CNc2ncc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)Cc6ccccc6)[nH]5)ccc4c3)cn2)C1
InChIInChI=1S/C42H41N7O2/c50-39(20-29-8-3-1-4-9-29)48-19-17-31(28-48)24-44-42-45-25-36(26-46-42)34-14-13-33-23-35(16-15-32(33)22-34)37-27-43-41(47-37)38-12-7-18-49(38)40(51)21-30-10-5-2-6-11-30/h1-6,8-11,13-16,22-23,25-27,31,38H,7,12,17-21,24,28H2,(H,43,47)(H,44,45,46)/t31-,38+/m1/s1
InChIKeyZTUDMVVCVGBROS-YSJGZBICSA-N
MW675.84 g/mol
LogP7.10
Rot. Bonds10

About 2-phenyl-1-[(3R)-3-[[[5-[6-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]ethanone

2-phenyl-1-[(3R)-3-[[[5-[6-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]ethanone (PubChem CID 51036231) has the molecular formula C42H41N7O2 and a molecular weight of 675.84 g/mol. Its IUPAC name is 2-phenyl-1-[(3R)-3-[[[5-[6-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-phenyl-1-[(3R)-3-[[[5-[6-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]ethanone
PubChem CID51036231
Molecular FormulaC42H41N7O2
Molecular Weight675.84 g/mol
Exact Mass675.33
IUPAC Name2-phenyl-1-[(3R)-3-[[[5-[6-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]ethanone
SMILESO=C(Cc1ccccc1)N1CC[C@H](CNc2ncc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)Cc6ccccc6)[nH]5)ccc4c3)cn2)C1
InChIInChI=1S/C42H41N7O2/c50-39(20-29-8-3-1-4-9-29)48-19-17-31(28-48)24-44-42-45-25-36(26-46-42)34-14-13-33-23-35(16-15-32(33)22-34)37-27-43-41(47-37)38-12-7-18-49(38)40(51)21-30-10-5-2-6-11-30/h1-6,8-11,13-16,22-23,25-27,31,38H,7,12,17-21,24,28H2,(H,43,47)(H,44,45,46)/t31-,38+/m1/s1
InChIKeyZTUDMVVCVGBROS-YSJGZBICSA-N
XLogP7.10
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.84
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-phenyl-1-[(3R)-3-[[[5-[6-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]ethanone 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

[(3R)-3-[[[5-[6-[2-[(2S)-1-(oxane-4-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 51036839
[(3R)-3-[[[5-[6-[2-[(2S)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone
CID 51036021
methyl N-[(2S)-1-[(3R)-3-[[[5-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 51035816
2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone;sulfane
CID 159985199
1-[2-[5-(4-chlorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
CID 146132426
(2S)-1-[(2R)-2-[[[5-[6-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one
CID 58185479
2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[2-(pyrrolidin-1-ylmethyl)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone
CID 70986628
methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S,4S)-4-cyano-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67681893
1-[4-methyl-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-pyridin-4-ylethanone
CID 155796280
(3R)-1-[2-[2-(piperidin-1-ylmethyl)phenyl]acetyl]-N-[4-[4-[2-[(2S)-1-[2-[2-(piperidin-1-ylmethyl)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]pyrrolidine-3-carboxamide
CID 51038558
2-phenyl-1-[2-[5-[2-[2-[1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone
CID 123692674
1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[(2R)-2-amino-4-methyl-1H-azet-2-yl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
CID 70986255

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-[(3R)-3-[[[5-[6-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-phenyl-1-[(3R)-3-[[[5-[6-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]ethanone (CID 51036231) is 2-phenyl-1-[(3R)-3-[[[5-[6-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-phenyl-1-[(3R)-3-[[[5-[6-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-phenyl-1-[(3R)-3-[[[5-[6-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]ethanone is O=C(Cc1ccccc1)N1CC[C@H](CNc2ncc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)Cc6ccccc6)[nH]5)ccc4c3)cn2)C1.
What is the InChIKey of 2-phenyl-1-[(3R)-3-[[[5-[6-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]ethanone?
The InChIKey is ZTUDMVVCVGBROS-YSJGZBICSA-N. The full InChI is InChI=1S/C42H41N7O2/c50-39(20-29-8-3-1-4-9-29)48-19-17-31(28-48)24-44-42-45-25-36(26-46-42)34-14-13-33-23-35(16-15-32(33)22-34)37-27-43-41(47-37)38-12-7-18-49(38)40(51)21-30-10-5-2-6-11-30/h1-6,8-11,13-16,22-23,25-27,31,38H,7,12,17-21,24,28H2,(H,43,47)(H,44,45,46)/t31-,38+/m1/s1.
What are the key properties of 2-phenyl-1-[(3R)-3-[[[5-[6-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]ethanone?
2-phenyl-1-[(3R)-3-[[[5-[6-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]ethanone has a molecular weight of 675.84 g/mol, XLogP of 7.10, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-[(3R)-3-[[[5-[6-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 51036231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).