1-[7-amino-3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-[(2S,4R)-2-methyl-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone

C26H31N9O3 — CID 71128469

IUPAC1-[7-amino-3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-[(2S,4R)-2-methyl-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1c([C@@H]2CCN(C(=O)c3n[nH]c(C)n3)[C@@H](C)C2)nc2c(-c3ccc(C(C)(C)O)nc3)cnn2c1N
InChIInChI=1S/C26H31N9O3/c1-13-10-16(8-9-34(13)25(37)23-30-15(3)32-33-23)21-20(14(2)36)22(27)35-24(31-21)18(12-29-35)17-6-7-19(28-11-17)26(4,5)38/h6-7,11-13,16,38H,8-10,27H2,1-5H3,(H,30,32,33)/t13-,16+/m0/s1
InChIKeyMAIMQVGHBPRZSI-XJKSGUPXSA-N
MW517.59 g/mol
LogP2.64
Rot. Bonds5

About 1-[7-amino-3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-[(2S,4R)-2-methyl-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone

1-[7-amino-3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-[(2S,4R)-2-methyl-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 71128469) has the molecular formula C26H31N9O3 and a molecular weight of 517.59 g/mol. Its IUPAC name is 1-[7-amino-3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-[(2S,4R)-2-methyl-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[7-amino-3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-[(2S,4R)-2-methyl-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
PubChem CID71128469
Molecular FormulaC26H31N9O3
Molecular Weight517.59 g/mol
Exact Mass517.25
IUPAC Name1-[7-amino-3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-[(2S,4R)-2-methyl-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1c([C@@H]2CCN(C(=O)c3n[nH]c(C)n3)[C@@H](C)C2)nc2c(-c3ccc(C(C)(C)O)nc3)cnn2c1N
InChIInChI=1S/C26H31N9O3/c1-13-10-16(8-9-34(13)25(37)23-30-15(3)32-33-23)21-20(14(2)36)22(27)35-24(31-21)18(12-29-35)17-6-7-19(28-11-17)26(4,5)38/h6-7,11-13,16,38H,8-10,27H2,1-5H3,(H,30,32,33)/t13-,16+/m0/s1
InChIKeyMAIMQVGHBPRZSI-XJKSGUPXSA-N
XLogP2.64
TPSA168.28 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.59
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 1-[7-amino-3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-[(2S,4R)-2-methyl-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[7-amino-3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-[(2S,4R)-2-methyl-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[7-amino-3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-[(2S,4R)-2-methyl-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 71128469) is 1-[7-amino-3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-[(2S,4R)-2-methyl-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[7-amino-3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-[(2S,4R)-2-methyl-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[7-amino-3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-[(2S,4R)-2-methyl-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is CC(=O)c1c([C@@H]2CCN(C(=O)c3n[nH]c(C)n3)[C@@H](C)C2)nc2c(-c3ccc(C(C)(C)O)nc3)cnn2c1N.
What is the InChIKey of 1-[7-amino-3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-[(2S,4R)-2-methyl-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The InChIKey is MAIMQVGHBPRZSI-XJKSGUPXSA-N. The full InChI is InChI=1S/C26H31N9O3/c1-13-10-16(8-9-34(13)25(37)23-30-15(3)32-33-23)21-20(14(2)36)22(27)35-24(31-21)18(12-29-35)17-6-7-19(28-11-17)26(4,5)38/h6-7,11-13,16,38H,8-10,27H2,1-5H3,(H,30,32,33)/t13-,16+/m0/s1.
What are the key properties of 1-[7-amino-3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-[(2S,4R)-2-methyl-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
1-[7-amino-3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-[(2S,4R)-2-methyl-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 517.59 g/mol, XLogP of 2.64, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-amino-3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-[(2S,4R)-2-methyl-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 71128469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).