5-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one

C21H24N6O2 — CID 135624167

IUPAC5-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccc(Cn2nnc3c(=O)[nH]c([C@@H]4CCCN(C(=O)C5CC5)C4)nc32)cc1
InChIInChI=1S/C21H24N6O2/c1-13-4-6-14(7-5-13)11-27-19-17(24-25-27)20(28)23-18(22-19)16-3-2-10-26(12-16)21(29)15-8-9-15/h4-7,15-16H,2-3,8-12H2,1H3,(H,22,23,28)/t16-/m1/s1
InChIKeyNOSXUJWKLWVPBY-MRXNPFEDSA-N
MW392.46 g/mol
LogP1.99
Rot. Bonds4

About 5-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one

5-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135624167) has the molecular formula C21H24N6O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is 5-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID135624167
Molecular FormulaC21H24N6O2
Molecular Weight392.46 g/mol
Exact Mass392.20
IUPAC Name5-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccc(Cn2nnc3c(=O)[nH]c([C@@H]4CCCN(C(=O)C5CC5)C4)nc32)cc1
InChIInChI=1S/C21H24N6O2/c1-13-4-6-14(7-5-13)11-27-19-17(24-25-27)20(28)23-18(22-19)16-3-2-10-26(12-16)21(29)15-8-9-15/h4-7,15-16H,2-3,8-12H2,1H3,(H,22,23,28)/t16-/m1/s1
InChIKeyNOSXUJWKLWVPBY-MRXNPFEDSA-N
XLogP1.99
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135624167) is 5-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one is Cc1ccc(Cn2nnc3c(=O)[nH]c([C@@H]4CCCN(C(=O)C5CC5)C4)nc32)cc1.
What is the InChIKey of 5-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is NOSXUJWKLWVPBY-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H24N6O2/c1-13-4-6-14(7-5-13)11-27-19-17(24-25-27)20(28)23-18(22-19)16-3-2-10-26(12-16)21(29)15-8-9-15/h4-7,15-16H,2-3,8-12H2,1H3,(H,22,23,28)/t16-/m1/s1.
What are the key properties of 5-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
5-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 392.46 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135624167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).