[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-piperidin-1-ylpyrimidin-4-yl)methanone

C20H25N5O — CID 120746633

IUPAC[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-piperidin-1-ylpyrimidin-4-yl)methanone
SMILESN[C@@H]1CN(C(=O)c2ccnc(N3CCCCC3)n2)C[C@H]1c1ccccc1
InChIInChI=1S/C20H25N5O/c21-17-14-25(13-16(17)15-7-3-1-4-8-15)19(26)18-9-10-22-20(23-18)24-11-5-2-6-12-24/h1,3-4,7-10,16-17H,2,5-6,11-14,21H2/t16-,17+/m0/s1
InChIKeyDRJNEOHEKQSILI-DLBZAZTESA-N
MW351.45 g/mol
LogP2.03
Rot. Bonds3

About [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-piperidin-1-ylpyrimidin-4-yl)methanone

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-piperidin-1-ylpyrimidin-4-yl)methanone (PubChem CID 120746633) has the molecular formula C20H25N5O and a molecular weight of 351.45 g/mol. Its IUPAC name is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-piperidin-1-ylpyrimidin-4-yl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-piperidin-1-ylpyrimidin-4-yl)methanone
PubChem CID120746633
Molecular FormulaC20H25N5O
Molecular Weight351.45 g/mol
Exact Mass351.21
IUPAC Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-piperidin-1-ylpyrimidin-4-yl)methanone
SMILESN[C@@H]1CN(C(=O)c2ccnc(N3CCCCC3)n2)C[C@H]1c1ccccc1
InChIInChI=1S/C20H25N5O/c21-17-14-25(13-16(17)15-7-3-1-4-8-15)19(26)18-9-10-22-20(23-18)24-11-5-2-6-12-24/h1,3-4,7-10,16-17H,2,5-6,11-14,21H2/t16-,17+/m0/s1
InChIKeyDRJNEOHEKQSILI-DLBZAZTESA-N
XLogP2.03
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-piperidin-1-ylpyrimidin-4-yl)methanone with MolForge

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Related Compounds

azepan-1-yl-(2-pyrrolidin-1-ylpyrimidin-4-yl)methanone
CID 109297545
(4-phenylpiperazin-1-yl)-(2-pyrrolidin-1-ylpyrimidin-4-yl)methanone
CID 109297509
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(6-methyl-2-pyridinyl)methanone;dihydrochloride
CID 120746588
(2-piperidin-1-ylpyrimidin-4-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 109298280
[6-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-2-pyridinyl]-pyrrolidin-1-ylmethanone
CID 120743988
piperidin-1-yl-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methanone
CID 109298462
2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 140686303
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-piperidin-1-yl-3-pyridinyl)methanone
CID 120742858
[2-(4-benzylpiperidin-1-yl)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109297729
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-cyclopropyl-2-pyridinyl)methanone;dihydrochloride
CID 120749345
2-(azepan-1-yl)-N-benzylpyrimidine-4-carboxamide
CID 109303801
[2-(azepan-1-yl)pyrimidin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 109310400

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-piperidin-1-ylpyrimidin-4-yl)methanone?
The IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-piperidin-1-ylpyrimidin-4-yl)methanone (CID 120746633) is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-piperidin-1-ylpyrimidin-4-yl)methanone.
What is the SMILES notation for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-piperidin-1-ylpyrimidin-4-yl)methanone?
The canonical SMILES for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-piperidin-1-ylpyrimidin-4-yl)methanone is N[C@@H]1CN(C(=O)c2ccnc(N3CCCCC3)n2)C[C@H]1c1ccccc1.
What is the InChIKey of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-piperidin-1-ylpyrimidin-4-yl)methanone?
The InChIKey is DRJNEOHEKQSILI-DLBZAZTESA-N. The full InChI is InChI=1S/C20H25N5O/c21-17-14-25(13-16(17)15-7-3-1-4-8-15)19(26)18-9-10-22-20(23-18)24-11-5-2-6-12-24/h1,3-4,7-10,16-17H,2,5-6,11-14,21H2/t16-,17+/m0/s1.
What are the key properties of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-piperidin-1-ylpyrimidin-4-yl)methanone?
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-piperidin-1-ylpyrimidin-4-yl)methanone has a molecular weight of 351.45 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-piperidin-1-ylpyrimidin-4-yl)methanone is sourced from PubChem (CID 120746633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).