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

C20H25N5O2 — CID 155523656

IUPAC2-[[(3R,5R)-5-(4-methoxyphenyl)-1-methylpiperidin-3-yl]amino]-3-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCOc1ccc([C@H]2C[C@@H](Nc3nc4cc[nH]c4c(=O)n3C)CN(C)C2)cc1
InChIInChI=1S/C20H25N5O2/c1-24-11-14(13-4-6-16(27-3)7-5-13)10-15(12-24)22-20-23-17-8-9-21-18(17)19(26)25(20)2/h4-9,14-15,21H,10-12H2,1-3H3,(H,22,23)/t14-,15+/m0/s1
InChIKeyZMRCUARHLNGBGM-LSDHHAIUSA-N
MW367.45 g/mol
LogP2.17
Rot. Bonds4

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

2-[[(3R,5R)-5-(4-methoxyphenyl)-1-methylpiperidin-3-yl]amino]-3-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 155523656) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-[[(3R,5R)-5-(4-methoxyphenyl)-1-methylpiperidin-3-yl]amino]-3-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[(3R,5R)-5-(4-methoxyphenyl)-1-methylpiperidin-3-yl]amino]-3-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID155523656
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC Name2-[[(3R,5R)-5-(4-methoxyphenyl)-1-methylpiperidin-3-yl]amino]-3-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCOc1ccc([C@H]2C[C@@H](Nc3nc4cc[nH]c4c(=O)n3C)CN(C)C2)cc1
InChIInChI=1S/C20H25N5O2/c1-24-11-14(13-4-6-16(27-3)7-5-13)10-15(12-24)22-20-23-17-8-9-21-18(17)19(26)25(20)2/h4-9,14-15,21H,10-12H2,1-3H3,(H,22,23)/t14-,15+/m0/s1
InChIKeyZMRCUARHLNGBGM-LSDHHAIUSA-N
XLogP2.17
TPSA75.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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CID 11677252
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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,5R)-5-(4-methoxyphenyl)-1-methylpiperidin-3-yl]amino]-3-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[(3R,5R)-5-(4-methoxyphenyl)-1-methylpiperidin-3-yl]amino]-3-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one (CID 155523656) is 2-[[(3R,5R)-5-(4-methoxyphenyl)-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-methoxyphenyl)-1-methylpiperidin-3-yl]amino]-3-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[(3R,5R)-5-(4-methoxyphenyl)-1-methylpiperidin-3-yl]amino]-3-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one is COc1ccc([C@H]2C[C@@H](Nc3nc4cc[nH]c4c(=O)n3C)CN(C)C2)cc1.
What is the InChIKey of 2-[[(3R,5R)-5-(4-methoxyphenyl)-1-methylpiperidin-3-yl]amino]-3-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is ZMRCUARHLNGBGM-LSDHHAIUSA-N. The full InChI is InChI=1S/C20H25N5O2/c1-24-11-14(13-4-6-16(27-3)7-5-13)10-15(12-24)22-20-23-17-8-9-21-18(17)19(26)25(20)2/h4-9,14-15,21H,10-12H2,1-3H3,(H,22,23)/t14-,15+/m0/s1.
What are the key properties of 2-[[(3R,5R)-5-(4-methoxyphenyl)-1-methylpiperidin-3-yl]amino]-3-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one?
2-[[(3R,5R)-5-(4-methoxyphenyl)-1-methylpiperidin-3-yl]amino]-3-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 367.45 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,5R)-5-(4-methoxyphenyl)-1-methylpiperidin-3-yl]amino]-3-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 155523656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).