3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[[(2S)-1-pyrrolidin-1-ylpropan-2-yl]amino]pyrimidin-4-one

C27H39N5O3 — CID 134451608

IUPAC3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[[(2S)-1-pyrrolidin-1-ylpropan-2-yl]amino]pyrimidin-4-one
SMILESC[C@H](CC(=O)N1CCC(O)(Cn2cnc(N[C@@H](C)CN3CCCC3)cc2=O)CC1)c1ccccc1
InChIInChI=1S/C27H39N5O3/c1-21(23-8-4-3-5-9-23)16-25(33)31-14-10-27(35,11-15-31)19-32-20-28-24(17-26(32)34)29-22(2)18-30-12-6-7-13-30/h3-5,8-9,17,20-22,29,35H,6-7,10-16,18-19H2,1-2H3/t21-,22+/m1/s1
InChIKeyCTDCFUHPTZVGLW-YADHBBJMSA-N
MW481.64 g/mol
LogP2.69
Rot. Bonds9

About 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[[(2S)-1-pyrrolidin-1-ylpropan-2-yl]amino]pyrimidin-4-one

3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[[(2S)-1-pyrrolidin-1-ylpropan-2-yl]amino]pyrimidin-4-one (PubChem CID 134451608) has the molecular formula C27H39N5O3 and a molecular weight of 481.64 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[[(2S)-1-pyrrolidin-1-ylpropan-2-yl]amino]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[[(2S)-1-pyrrolidin-1-ylpropan-2-yl]amino]pyrimidin-4-one
PubChem CID134451608
Molecular FormulaC27H39N5O3
Molecular Weight481.64 g/mol
Exact Mass481.31
IUPAC Name3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[[(2S)-1-pyrrolidin-1-ylpropan-2-yl]amino]pyrimidin-4-one
SMILESC[C@H](CC(=O)N1CCC(O)(Cn2cnc(N[C@@H](C)CN3CCCC3)cc2=O)CC1)c1ccccc1
InChIInChI=1S/C27H39N5O3/c1-21(23-8-4-3-5-9-23)16-25(33)31-14-10-27(35,11-15-31)19-32-20-28-24(17-26(32)34)29-22(2)18-30-12-6-7-13-30/h3-5,8-9,17,20-22,29,35H,6-7,10-16,18-19H2,1-2H3/t21-,22+/m1/s1
InChIKeyCTDCFUHPTZVGLW-YADHBBJMSA-N
XLogP2.69
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.64
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[[(2S)-1-pyrrolidin-1-ylpropan-2-yl]amino]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[[(2S)-1-pyrrolidin-1-ylpropan-2-yl]amino]pyrimidin-4-one?
The IUPAC name of 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[[(2S)-1-pyrrolidin-1-ylpropan-2-yl]amino]pyrimidin-4-one (CID 134451608) is 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[[(2S)-1-pyrrolidin-1-ylpropan-2-yl]amino]pyrimidin-4-one.
What is the SMILES notation for 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[[(2S)-1-pyrrolidin-1-ylpropan-2-yl]amino]pyrimidin-4-one?
The canonical SMILES for 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[[(2S)-1-pyrrolidin-1-ylpropan-2-yl]amino]pyrimidin-4-one is C[C@H](CC(=O)N1CCC(O)(Cn2cnc(N[C@@H](C)CN3CCCC3)cc2=O)CC1)c1ccccc1.
What is the InChIKey of 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[[(2S)-1-pyrrolidin-1-ylpropan-2-yl]amino]pyrimidin-4-one?
The InChIKey is CTDCFUHPTZVGLW-YADHBBJMSA-N. The full InChI is InChI=1S/C27H39N5O3/c1-21(23-8-4-3-5-9-23)16-25(33)31-14-10-27(35,11-15-31)19-32-20-28-24(17-26(32)34)29-22(2)18-30-12-6-7-13-30/h3-5,8-9,17,20-22,29,35H,6-7,10-16,18-19H2,1-2H3/t21-,22+/m1/s1.
What are the key properties of 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[[(2S)-1-pyrrolidin-1-ylpropan-2-yl]amino]pyrimidin-4-one?
3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[[(2S)-1-pyrrolidin-1-ylpropan-2-yl]amino]pyrimidin-4-one has a molecular weight of 481.64 g/mol, XLogP of 2.69, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[[(2S)-1-pyrrolidin-1-ylpropan-2-yl]amino]pyrimidin-4-one is sourced from PubChem (CID 134451608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).