2-amino-1-[3-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]ethanone

C21H28N6O2 — CID 146225832

IUPAC2-amino-1-[3-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]ethanone
SMILESNCC(=O)N1CCC(NC2CCC(O)(c3ccc(-c4ncccn4)cn3)CC2)C1
InChIInChI=1S/C21H28N6O2/c22-12-19(28)27-11-6-17(14-27)26-16-4-7-21(29,8-5-16)18-3-2-15(13-25-18)20-23-9-1-10-24-20/h1-3,9-10,13,16-17,26,29H,4-8,11-12,14,22H2
InChIKeyZKOGFUVSQZMWCK-UHFFFAOYSA-N
MW396.50 g/mol
LogP0.82
Rot. Bonds5

About 2-amino-1-[3-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]ethanone

2-amino-1-[3-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]ethanone (PubChem CID 146225832) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 2-amino-1-[3-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-amino-1-[3-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]ethanone
PubChem CID146225832
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name2-amino-1-[3-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]ethanone
SMILESNCC(=O)N1CCC(NC2CCC(O)(c3ccc(-c4ncccn4)cn3)CC2)C1
InChIInChI=1S/C21H28N6O2/c22-12-19(28)27-11-6-17(14-27)26-16-4-7-21(29,8-5-16)18-3-2-15(13-25-18)20-23-9-1-10-24-20/h1-3,9-10,13,16-17,26,29H,4-8,11-12,14,22H2
InChIKeyZKOGFUVSQZMWCK-UHFFFAOYSA-N
XLogP0.82
TPSA117.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-amino-1-[3-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]ethanone with MolForge

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Related Compounds

2-amino-1-[(3S)-3-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]methyl]pyrrolidin-1-yl]ethanone
CID 158071231
[(3S)-3-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-[(3R)-1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methanone
CID 69010028
N-[2-[(3S)-3-[[4-(5-bromo-2-pyridinyl)-4-hydroxycyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 67011693
2-amino-1-[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]ethanone
CID 56747551
[(3S)-3-[(4-hydroxy-4-pyridin-2-ylcyclohexyl)amino]pyrrolidin-1-yl]-[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanone
CID 11386527
N-[2-[(3S)-3-[(4-hydroxy-4-pyridin-3-ylcyclohexyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 11329328
[(3S)-3-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]methyl]pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)-2-pyridinyl]imidazol-4-yl]methanone
CID 159625715
1-(4-pyrimidin-2-ylphenyl)-4-[[(3S)-pyrrolidin-3-yl]amino]cyclohexan-1-ol
CID 141116696
N-[1-(2-aminoacetyl)pyrrolidin-3-yl]-3-hydroxybenzamide
CID 151293594
benzyl (3R)-3-(cyclobutylamino)pyrrolidine-1-carboxylate
CID 175852571
N-[2-[(3S)-3-[[4-hydroxy-4-(4-pyridin-2-ylbutyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 174643282
N-[(3S)-1-(4-pyrimidin-2-ylbenzoyl)piperidin-3-yl]acetamide
CID 126424676

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[3-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-amino-1-[3-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]ethanone (CID 146225832) is 2-amino-1-[3-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-amino-1-[3-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-amino-1-[3-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]ethanone is NCC(=O)N1CCC(NC2CCC(O)(c3ccc(-c4ncccn4)cn3)CC2)C1.
What is the InChIKey of 2-amino-1-[3-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]ethanone?
The InChIKey is ZKOGFUVSQZMWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2/c22-12-19(28)27-11-6-17(14-27)26-16-4-7-21(29,8-5-16)18-3-2-15(13-25-18)20-23-9-1-10-24-20/h1-3,9-10,13,16-17,26,29H,4-8,11-12,14,22H2.
What are the key properties of 2-amino-1-[3-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]ethanone?
2-amino-1-[3-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]ethanone has a molecular weight of 396.50 g/mol, XLogP of 0.82, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[3-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 146225832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).