6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-pyridin-4-ylpyrazolo[4,3-d]pyrimidin-7-one

C27H30N6O3 — CID 134451272

IUPAC6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-pyridin-4-ylpyrazolo[4,3-d]pyrimidin-7-one
SMILESC[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4ccncc4)n(C)nc3c2=O)CC1)c1ccccc1
InChIInChI=1S/C27H30N6O3/c1-19(20-6-4-3-5-7-20)16-22(34)32-14-10-27(36,11-15-32)17-33-18-29-23-24(26(33)35)30-31(2)25(23)21-8-12-28-13-9-21/h3-9,12-13,18-19,36H,10-11,14-17H2,1-2H3/t19-/m1/s1
InChIKeySOSGUQNAAJYBBO-LJQANCHMSA-N
MW486.58 g/mol
LogP2.74
Rot. Bonds6

About 6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-pyridin-4-ylpyrazolo[4,3-d]pyrimidin-7-one

6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-pyridin-4-ylpyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 134451272) has the molecular formula C27H30N6O3 and a molecular weight of 486.58 g/mol. Its IUPAC name is 6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-pyridin-4-ylpyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-pyridin-4-ylpyrazolo[4,3-d]pyrimidin-7-one
PubChem CID134451272
Molecular FormulaC27H30N6O3
Molecular Weight486.58 g/mol
Exact Mass486.24
IUPAC Name6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-pyridin-4-ylpyrazolo[4,3-d]pyrimidin-7-one
SMILESC[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4ccncc4)n(C)nc3c2=O)CC1)c1ccccc1
InChIInChI=1S/C27H30N6O3/c1-19(20-6-4-3-5-7-20)16-22(34)32-14-10-27(36,11-15-32)17-33-18-29-23-24(26(33)35)30-31(2)25(23)21-8-12-28-13-9-21/h3-9,12-13,18-19,36H,10-11,14-17H2,1-2H3/t19-/m1/s1
InChIKeySOSGUQNAAJYBBO-LJQANCHMSA-N
XLogP2.74
TPSA106.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-pyridin-4-ylpyrazolo[4,3-d]pyrimidin-7-one?
The IUPAC name of 6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-pyridin-4-ylpyrazolo[4,3-d]pyrimidin-7-one (CID 134451272) is 6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-pyridin-4-ylpyrazolo[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-pyridin-4-ylpyrazolo[4,3-d]pyrimidin-7-one?
The canonical SMILES for 6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-pyridin-4-ylpyrazolo[4,3-d]pyrimidin-7-one is C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4ccncc4)n(C)nc3c2=O)CC1)c1ccccc1.
What is the InChIKey of 6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-pyridin-4-ylpyrazolo[4,3-d]pyrimidin-7-one?
The InChIKey is SOSGUQNAAJYBBO-LJQANCHMSA-N. The full InChI is InChI=1S/C27H30N6O3/c1-19(20-6-4-3-5-7-20)16-22(34)32-14-10-27(36,11-15-32)17-33-18-29-23-24(26(33)35)30-31(2)25(23)21-8-12-28-13-9-21/h3-9,12-13,18-19,36H,10-11,14-17H2,1-2H3/t19-/m1/s1.
What are the key properties of 6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-pyridin-4-ylpyrazolo[4,3-d]pyrimidin-7-one?
6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-pyridin-4-ylpyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 486.58 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-3-pyridin-4-ylpyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 134451272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).