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

C22H29N5O2 — CID 158071231

IUPAC2-amino-1-[(3S)-3-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]methyl]pyrrolidin-1-yl]ethanone
SMILESNCC(=O)N1CC[C@H](CC2CCC(O)(c3ccc(-c4ncccn4)cn3)CC2)C1
InChIInChI=1S/C22H29N5O2/c23-13-20(28)27-11-6-17(15-27)12-16-4-7-22(29,8-5-16)19-3-2-18(14-26-19)21-24-9-1-10-25-21/h1-3,9-10,14,16-17,29H,4-8,11-13,15,23H2/t16?,17-,22?/m1/s1
InChIKeyOXSZZQWUPJEBTB-PSCUFVCCSA-N
MW395.51 g/mol
LogP2.11
Rot. Bonds5

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

2-amino-1-[(3S)-3-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]methyl]pyrrolidin-1-yl]ethanone (PubChem CID 158071231) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 2-amino-1-[(3S)-3-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]methyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-amino-1-[(3S)-3-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]methyl]pyrrolidin-1-yl]ethanone
PubChem CID158071231
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name2-amino-1-[(3S)-3-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]methyl]pyrrolidin-1-yl]ethanone
SMILESNCC(=O)N1CC[C@H](CC2CCC(O)(c3ccc(-c4ncccn4)cn3)CC2)C1
InChIInChI=1S/C22H29N5O2/c23-13-20(28)27-11-6-17(15-27)12-16-4-7-22(29,8-5-16)19-3-2-18(14-26-19)21-24-9-1-10-25-21/h1-3,9-10,14,16-17,29H,4-8,11-13,15,23H2/t16?,17-,22?/m1/s1
InChIKeyOXSZZQWUPJEBTB-PSCUFVCCSA-N
XLogP2.11
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-1-[3-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]ethanone
CID 146225832
[(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-[(3S)-3-[[4-[5-(3-acetylphenyl)-2-pyridinyl]-4-hydroxycyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
CID 158878132
1-[3-[[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridinyl]-4-hydroxycyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
CID 162038314
6-[1-hydroxy-4-[[1-[4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidin-3-yl]methyl]cyclohexyl]-N,N-dimethylpyridine-3-carboxamide
CID 161133351
2-amino-1-[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]ethanone
CID 56747551
1-[3-[[4-hydroxy-4-(2-methyl-1,3-thiazol-5-yl)cyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
CID 159604342
1-[(3S)-3-[[4-hydroxy-4-(4-methylphenyl)cyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
CID 158023229
2-amino-1-[3-(cyclopropylmethyl)-4-hydroxypiperidin-1-yl]ethanone
CID 121203025
2-amino-1-[(3S)-3-[[cyclopropyl(methyl)amino]methyl]pyrrolidin-1-yl]ethanone
CID 96554851
4-amino-1-[5-(1H-pyrrol-2-yl)-2-pyridinyl]cyclohexan-1-ol
CID 141382700
2-[1-hydroxy-4-[[(3S)-1-[4-oxo-4-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidin-3-yl]methyl]cyclohexyl]-N-methyl-1,3-thiazole-5-carboxamide
CID 148776846

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(3S)-3-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]methyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-amino-1-[(3S)-3-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]methyl]pyrrolidin-1-yl]ethanone (CID 158071231) is 2-amino-1-[(3S)-3-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]methyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-amino-1-[(3S)-3-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]methyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-amino-1-[(3S)-3-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]methyl]pyrrolidin-1-yl]ethanone is NCC(=O)N1CC[C@H](CC2CCC(O)(c3ccc(-c4ncccn4)cn3)CC2)C1.
What is the InChIKey of 2-amino-1-[(3S)-3-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]methyl]pyrrolidin-1-yl]ethanone?
The InChIKey is OXSZZQWUPJEBTB-PSCUFVCCSA-N. The full InChI is InChI=1S/C22H29N5O2/c23-13-20(28)27-11-6-17(15-27)12-16-4-7-22(29,8-5-16)19-3-2-18(14-26-19)21-24-9-1-10-25-21/h1-3,9-10,14,16-17,29H,4-8,11-13,15,23H2/t16?,17-,22?/m1/s1.
What are the key properties of 2-amino-1-[(3S)-3-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]methyl]pyrrolidin-1-yl]ethanone?
2-amino-1-[(3S)-3-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]methyl]pyrrolidin-1-yl]ethanone has a molecular weight of 395.51 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(3S)-3-[[4-hydroxy-4-(5-pyrimidin-2-yl-2-pyridinyl)cyclohexyl]methyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 158071231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).