cis-ethyl (1R,3S)-3-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]cyclopentane-1-carboxylate

C16H24N4O2 — CID 154755479

IUPACcis-ethyl (1R,3S)-3-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]cyclopentane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CC[C@H](Nc2cc(N3CCCC3)ncn2)C1
InChIInChI=1S/C16H24N4O2/c1-2-22-16(21)12-5-6-13(9-12)19-14-10-15(18-11-17-14)20-7-3-4-8-20/h10-13H,2-9H2,1H3,(H,17,18,19)/t12-,13+/m1/s1
InChIKeyFOWVIKCYEXBZEW-OLZOCXBDSA-N
MW304.39 g/mol
LogP2.22
Rot. Bonds5

About cis-ethyl (1R,3S)-3-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]cyclopentane-1-carboxylate

cis-ethyl (1R,3S)-3-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]cyclopentane-1-carboxylate (PubChem CID 154755479) has the molecular formula C16H24N4O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is cis-ethyl (1R,3S)-3-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1R,3S)-3-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]cyclopentane-1-carboxylate
PubChem CID154755479
Molecular FormulaC16H24N4O2
Molecular Weight304.39 g/mol
Exact Mass304.19
IUPAC Namecis-ethyl (1R,3S)-3-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]cyclopentane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CC[C@H](Nc2cc(N3CCCC3)ncn2)C1
InChIInChI=1S/C16H24N4O2/c1-2-22-16(21)12-5-6-13(9-12)19-14-10-15(18-11-17-14)20-7-3-4-8-20/h10-13H,2-9H2,1H3,(H,17,18,19)/t12-,13+/m1/s1
InChIKeyFOWVIKCYEXBZEW-OLZOCXBDSA-N
XLogP2.22
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze cis-ethyl (1R,3S)-3-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]cyclopentane-1-carboxylate with MolForge

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Related Compounds

methyl 4-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]cyclohexane-1-carboxylate
CID 91827802
ethyl 1-[6-(methylamino)pyrimidin-4-yl]piperidine-4-carboxylate
CID 122281740
ethyl (3S)-1-[3-[(3S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]propanoyl]piperidine-3-carboxylate
CID 95103325
ethyl (3S)-1-[3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]propanoyl]piperidine-3-carboxylate
CID 95103327
ethyl 1-(6-aminopyrimidin-4-yl)piperidine-4-carboxylate
CID 115612188
cis-(1R,3S)-3-[(6-methoxypyrimidin-4-yl)amino]cyclopentane-1-carboxylic acid
CID 106322063
4-[(6-morpholin-4-ylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
CID 122060204
4-[(6-thiomorpholin-4-ylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
CID 122060202
ethyl 4-[3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]propanoylamino]piperidine-1-carboxylate
CID 95103267
1-[6-(cyclobutylamino)pyrimidin-4-yl]piperidin-4-ol
CID 115265259
ethyl 4-[[6-(cyclohexylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112856231
ethyl 4-[[6-(cycloheptylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112862849

Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1R,3S)-3-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]cyclopentane-1-carboxylate?
The IUPAC name of cis-ethyl (1R,3S)-3-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]cyclopentane-1-carboxylate (CID 154755479) is cis-ethyl (1R,3S)-3-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]cyclopentane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1R,3S)-3-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]cyclopentane-1-carboxylate?
The canonical SMILES for cis-ethyl (1R,3S)-3-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]cyclopentane-1-carboxylate is CCOC(=O)[C@@H]1CC[C@H](Nc2cc(N3CCCC3)ncn2)C1.
What is the InChIKey of cis-ethyl (1R,3S)-3-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]cyclopentane-1-carboxylate?
The InChIKey is FOWVIKCYEXBZEW-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H24N4O2/c1-2-22-16(21)12-5-6-13(9-12)19-14-10-15(18-11-17-14)20-7-3-4-8-20/h10-13H,2-9H2,1H3,(H,17,18,19)/t12-,13+/m1/s1.
What are the key properties of cis-ethyl (1R,3S)-3-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]cyclopentane-1-carboxylate?
cis-ethyl (1R,3S)-3-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]cyclopentane-1-carboxylate has a molecular weight of 304.39 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1R,3S)-3-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]cyclopentane-1-carboxylate is sourced from PubChem (CID 154755479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).