1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

C19H26N6O2 — CID 72912508

IUPAC1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCc1ccc([C@H]2CN(C(=O)CN3CCN(c4ncccn4)CC3)C[C@@H]2N)o1
InChIInChI=1S/C19H26N6O2/c1-14-3-4-17(27-14)15-11-25(12-16(15)20)18(26)13-23-7-9-24(10-8-23)19-21-5-2-6-22-19/h2-6,15-16H,7-13,20H2,1H3/t15-,16-/m0/s1
InChIKeyRDLIKFCNVMDZHW-HOTGVXAUSA-N
MW370.46 g/mol
LogP0.45
Rot. Bonds4

About 1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 72912508) has the molecular formula C19H26N6O2 and a molecular weight of 370.46 g/mol. Its IUPAC name is 1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID72912508
Molecular FormulaC19H26N6O2
Molecular Weight370.46 g/mol
Exact Mass370.21
IUPAC Name1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCc1ccc([C@H]2CN(C(=O)CN3CCN(c4ncccn4)CC3)C[C@@H]2N)o1
InChIInChI=1S/C19H26N6O2/c1-14-3-4-17(27-14)15-11-25(12-16(15)20)18(26)13-23-7-9-24(10-8-23)19-21-5-2-6-22-19/h2-6,15-16H,7-13,20H2,1H3/t15-,16-/m0/s1
InChIKeyRDLIKFCNVMDZHW-HOTGVXAUSA-N
XLogP0.45
TPSA91.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 156603923
1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 17148603
2-(4-methylpiperazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 108995384
1-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 135102515
1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-pyrrolidin-1-ylethanone
CID 110688001
[(3S)-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]pyrrolidin-3-yl]methanesulfonamide
CID 125179745
1-[(3S,4R)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone
CID 133131471
3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 94472444
[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 72934559
1-[(3S)-3-phenoxypyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 125158129
1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone
CID 94447840
2-morpholin-4-yl-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone
CID 91833632

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 72912508) is 1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is Cc1ccc([C@H]2CN(C(=O)CN3CCN(c4ncccn4)CC3)C[C@@H]2N)o1.
What is the InChIKey of 1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is RDLIKFCNVMDZHW-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H26N6O2/c1-14-3-4-17(27-14)15-11-25(12-16(15)20)18(26)13-23-7-9-24(10-8-23)19-21-5-2-6-22-19/h2-6,15-16H,7-13,20H2,1H3/t15-,16-/m0/s1.
What are the key properties of 1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 370.46 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 72912508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).