(3R,4R)-1-[[2-(benzylamino)pyrimidin-5-yl]methyl]-4-pyrrolidin-1-ylpyrrolidin-3-ol

C20H27N5O — CID 133135313

IUPAC(3R,4R)-1-[[2-(benzylamino)pyrimidin-5-yl]methyl]-4-pyrrolidin-1-ylpyrrolidin-3-ol
SMILESO[C@@H]1CN(Cc2cnc(NCc3ccccc3)nc2)C[C@H]1N1CCCC1
InChIInChI=1S/C20H27N5O/c26-19-15-24(14-18(19)25-8-4-5-9-25)13-17-11-22-20(23-12-17)21-10-16-6-2-1-3-7-16/h1-3,6-7,11-12,18-19,26H,4-5,8-10,13-15H2,(H,21,22,23)/t18-,19-/m1/s1
InChIKeyMWRVGDVGZCZEJX-RTBURBONSA-N
MW353.47 g/mol
LogP1.73
Rot. Bonds6

About (3R,4R)-1-[[2-(benzylamino)pyrimidin-5-yl]methyl]-4-pyrrolidin-1-ylpyrrolidin-3-ol

(3R,4R)-1-[[2-(benzylamino)pyrimidin-5-yl]methyl]-4-pyrrolidin-1-ylpyrrolidin-3-ol (PubChem CID 133135313) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is (3R,4R)-1-[[2-(benzylamino)pyrimidin-5-yl]methyl]-4-pyrrolidin-1-ylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-[[2-(benzylamino)pyrimidin-5-yl]methyl]-4-pyrrolidin-1-ylpyrrolidin-3-ol
PubChem CID133135313
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
IUPAC Name(3R,4R)-1-[[2-(benzylamino)pyrimidin-5-yl]methyl]-4-pyrrolidin-1-ylpyrrolidin-3-ol
SMILESO[C@@H]1CN(Cc2cnc(NCc3ccccc3)nc2)C[C@H]1N1CCCC1
InChIInChI=1S/C20H27N5O/c26-19-15-24(14-18(19)25-8-4-5-9-25)13-17-11-22-20(23-12-17)21-10-16-6-2-1-3-7-16/h1-3,6-7,11-12,18-19,26H,4-5,8-10,13-15H2,(H,21,22,23)/t18-,19-/m1/s1
InChIKeyMWRVGDVGZCZEJX-RTBURBONSA-N
XLogP1.73
TPSA64.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]-N-benzylpyrimidin-2-amine
CID 56701298
5-[[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]methyl]-N-benzylpyrimidin-2-amine
CID 56867841
(3R,4R)-1-benzyl-4-pyrrolidin-1-ylpiperidin-3-ol
CID 67310310
(3R,4R)-1-(2-phenylethyl)-4-piperidin-1-ylpyrrolidin-3-ol
CID 133118132
1-benzyl-4-piperidin-1-ylpiperidin-3-ol
CID 67311835
(3S,4S)-1-[(6-ethoxy-3-pyridinyl)methyl]-4-pyrrolidin-1-ylpyrrolidin-3-ol
CID 77081255
N-benzyl-5-[[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]pyrimidin-2-amine
CID 50970087
(3S,4S)-4-(azepan-1-yl)-1-[(2-propylsulfanylpyrimidin-5-yl)methyl]pyrrolidin-3-ol
CID 56917594
(4R)-1-benzyl-4-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]pyrrolidin-3-ol
CID 91176657
(2S,4R)-1-[[2-(benzylamino)pyrimidin-5-yl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 131912339
1-benzyl-4-[2-(4-phenoxyanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrrolidin-3-ol
CID 67538879
2-[4-[(3R,4R)-1-benzyl-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]acetate
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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[[2-(benzylamino)pyrimidin-5-yl]methyl]-4-pyrrolidin-1-ylpyrrolidin-3-ol?
The IUPAC name of (3R,4R)-1-[[2-(benzylamino)pyrimidin-5-yl]methyl]-4-pyrrolidin-1-ylpyrrolidin-3-ol (CID 133135313) is (3R,4R)-1-[[2-(benzylamino)pyrimidin-5-yl]methyl]-4-pyrrolidin-1-ylpyrrolidin-3-ol.
What is the SMILES notation for (3R,4R)-1-[[2-(benzylamino)pyrimidin-5-yl]methyl]-4-pyrrolidin-1-ylpyrrolidin-3-ol?
The canonical SMILES for (3R,4R)-1-[[2-(benzylamino)pyrimidin-5-yl]methyl]-4-pyrrolidin-1-ylpyrrolidin-3-ol is O[C@@H]1CN(Cc2cnc(NCc3ccccc3)nc2)C[C@H]1N1CCCC1.
What is the InChIKey of (3R,4R)-1-[[2-(benzylamino)pyrimidin-5-yl]methyl]-4-pyrrolidin-1-ylpyrrolidin-3-ol?
The InChIKey is MWRVGDVGZCZEJX-RTBURBONSA-N. The full InChI is InChI=1S/C20H27N5O/c26-19-15-24(14-18(19)25-8-4-5-9-25)13-17-11-22-20(23-12-17)21-10-16-6-2-1-3-7-16/h1-3,6-7,11-12,18-19,26H,4-5,8-10,13-15H2,(H,21,22,23)/t18-,19-/m1/s1.
What are the key properties of (3R,4R)-1-[[2-(benzylamino)pyrimidin-5-yl]methyl]-4-pyrrolidin-1-ylpyrrolidin-3-ol?
(3R,4R)-1-[[2-(benzylamino)pyrimidin-5-yl]methyl]-4-pyrrolidin-1-ylpyrrolidin-3-ol has a molecular weight of 353.47 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[[2-(benzylamino)pyrimidin-5-yl]methyl]-4-pyrrolidin-1-ylpyrrolidin-3-ol is sourced from PubChem (CID 133135313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).