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

C19H23N5O2 — CID 155562459

IUPAC2-[[(3R,5R)-5-(4-hydroxyphenyl)-1-methylpiperidin-3-yl]amino]-3-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCN1C[C@H](Nc2nc3cc[nH]c3c(=O)n2C)C[C@H](c2ccc(O)cc2)C1
InChIInChI=1S/C19H23N5O2/c1-23-10-13(12-3-5-15(25)6-4-12)9-14(11-23)21-19-22-16-7-8-20-17(16)18(26)24(19)2/h3-8,13-14,20,25H,9-11H2,1-2H3,(H,21,22)/t13-,14+/m0/s1
InChIKeyBXMGYRODWDXVQJ-UONOGXRCSA-N
MW353.43 g/mol
LogP1.87
Rot. Bonds3

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

2-[[(3R,5R)-5-(4-hydroxyphenyl)-1-methylpiperidin-3-yl]amino]-3-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 155562459) has the molecular formula C19H23N5O2 and a molecular weight of 353.43 g/mol. Its IUPAC name is 2-[[(3R,5R)-5-(4-hydroxyphenyl)-1-methylpiperidin-3-yl]amino]-3-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[(3R,5R)-5-(4-hydroxyphenyl)-1-methylpiperidin-3-yl]amino]-3-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID155562459
Molecular FormulaC19H23N5O2
Molecular Weight353.43 g/mol
Exact Mass353.19
IUPAC Name2-[[(3R,5R)-5-(4-hydroxyphenyl)-1-methylpiperidin-3-yl]amino]-3-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCN1C[C@H](Nc2nc3cc[nH]c3c(=O)n2C)C[C@H](c2ccc(O)cc2)C1
InChIInChI=1S/C19H23N5O2/c1-23-10-13(12-3-5-15(25)6-4-12)9-14(11-23)21-19-22-16-7-8-20-17(16)18(26)24(19)2/h3-8,13-14,20,25H,9-11H2,1-2H3,(H,21,22)/t13-,14+/m0/s1
InChIKeyBXMGYRODWDXVQJ-UONOGXRCSA-N
XLogP1.87
TPSA86.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,5R)-5-(4-hydroxyphenyl)-1-methylpiperidin-3-yl]amino]-3-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[(3R,5R)-5-(4-hydroxyphenyl)-1-methylpiperidin-3-yl]amino]-3-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one (CID 155562459) is 2-[[(3R,5R)-5-(4-hydroxyphenyl)-1-methylpiperidin-3-yl]amino]-3-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[(3R,5R)-5-(4-hydroxyphenyl)-1-methylpiperidin-3-yl]amino]-3-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[(3R,5R)-5-(4-hydroxyphenyl)-1-methylpiperidin-3-yl]amino]-3-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one is CN1C[C@H](Nc2nc3cc[nH]c3c(=O)n2C)C[C@H](c2ccc(O)cc2)C1.
What is the InChIKey of 2-[[(3R,5R)-5-(4-hydroxyphenyl)-1-methylpiperidin-3-yl]amino]-3-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is BXMGYRODWDXVQJ-UONOGXRCSA-N. The full InChI is InChI=1S/C19H23N5O2/c1-23-10-13(12-3-5-15(25)6-4-12)9-14(11-23)21-19-22-16-7-8-20-17(16)18(26)24(19)2/h3-8,13-14,20,25H,9-11H2,1-2H3,(H,21,22)/t13-,14+/m0/s1.
What are the key properties of 2-[[(3R,5R)-5-(4-hydroxyphenyl)-1-methylpiperidin-3-yl]amino]-3-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
2-[[(3R,5R)-5-(4-hydroxyphenyl)-1-methylpiperidin-3-yl]amino]-3-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 353.43 g/mol, XLogP of 1.87, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,5R)-5-(4-hydroxyphenyl)-1-methylpiperidin-3-yl]amino]-3-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 155562459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).