3-methyl-2-[[(3R,5R)-5-phenyl-1-prop-2-enylpiperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one

C21H25N5O — CID 155549995

IUPAC3-methyl-2-[[(3R,5R)-5-phenyl-1-prop-2-enylpiperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESC=CCN1C[C@H](Nc2nc3cc[nH]c3c(=O)n2C)C[C@H](c2ccccc2)C1
InChIInChI=1S/C21H25N5O/c1-3-11-26-13-16(15-7-5-4-6-8-15)12-17(14-26)23-21-24-18-9-10-22-19(18)20(27)25(21)2/h3-10,16-17,22H,1,11-14H2,2H3,(H,23,24)/t16-,17+/m0/s1
InChIKeyNKLONURTQFZVHM-DLBZAZTESA-N
MW363.47 g/mol
LogP2.72
Rot. Bonds5

About 3-methyl-2-[[(3R,5R)-5-phenyl-1-prop-2-enylpiperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one

3-methyl-2-[[(3R,5R)-5-phenyl-1-prop-2-enylpiperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 155549995) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is 3-methyl-2-[[(3R,5R)-5-phenyl-1-prop-2-enylpiperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-2-[[(3R,5R)-5-phenyl-1-prop-2-enylpiperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID155549995
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC Name3-methyl-2-[[(3R,5R)-5-phenyl-1-prop-2-enylpiperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESC=CCN1C[C@H](Nc2nc3cc[nH]c3c(=O)n2C)C[C@H](c2ccccc2)C1
InChIInChI=1S/C21H25N5O/c1-3-11-26-13-16(15-7-5-4-6-8-15)12-17(14-26)23-21-24-18-9-10-22-19(18)20(27)25(21)2/h3-10,16-17,22H,1,11-14H2,2H3,(H,23,24)/t16-,17+/m0/s1
InChIKeyNKLONURTQFZVHM-DLBZAZTESA-N
XLogP2.72
TPSA65.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[(3R,5R)-5-phenyl-1-prop-2-enylpiperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-methyl-2-[[(3R,5R)-5-phenyl-1-prop-2-enylpiperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one (CID 155549995) is 3-methyl-2-[[(3R,5R)-5-phenyl-1-prop-2-enylpiperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-methyl-2-[[(3R,5R)-5-phenyl-1-prop-2-enylpiperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-methyl-2-[[(3R,5R)-5-phenyl-1-prop-2-enylpiperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one is C=CCN1C[C@H](Nc2nc3cc[nH]c3c(=O)n2C)C[C@H](c2ccccc2)C1.
What is the InChIKey of 3-methyl-2-[[(3R,5R)-5-phenyl-1-prop-2-enylpiperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is NKLONURTQFZVHM-DLBZAZTESA-N. The full InChI is InChI=1S/C21H25N5O/c1-3-11-26-13-16(15-7-5-4-6-8-15)12-17(14-26)23-21-24-18-9-10-22-19(18)20(27)25(21)2/h3-10,16-17,22H,1,11-14H2,2H3,(H,23,24)/t16-,17+/m0/s1.
What are the key properties of 3-methyl-2-[[(3R,5R)-5-phenyl-1-prop-2-enylpiperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one?
3-methyl-2-[[(3R,5R)-5-phenyl-1-prop-2-enylpiperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 363.47 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[(3R,5R)-5-phenyl-1-prop-2-enylpiperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 155549995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).