1-[7-amino-3-[6-(1-hydroxy-3-methylbutyl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone

C28H33N9O3 — CID 67295050

IUPAC1-[7-amino-3-[6-(1-hydroxy-3-methylbutyl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(C(O)CC(C)C)nc3)cnn2c1N
InChIInChI=1S/C28H33N9O3/c1-14(2)8-22(39)21-7-4-16(11-30-21)20-12-33-37-25(29)23(15(3)38)24(34-27(20)37)17-9-18-5-6-19(10-17)36(18)28(40)26-31-13-32-35-26/h4,7,11-14,17-19,22,39H,5-6,8-10,29H2,1-3H3,(H,31,32,35)/t17?,18-,19+,22?
InChIKeyYTWZZAYJIQXHJK-QLIQKORZSA-N
MW543.63 g/mol
LogP3.32
Rot. Bonds7

About 1-[7-amino-3-[6-(1-hydroxy-3-methylbutyl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone

1-[7-amino-3-[6-(1-hydroxy-3-methylbutyl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 67295050) has the molecular formula C28H33N9O3 and a molecular weight of 543.63 g/mol. Its IUPAC name is 1-[7-amino-3-[6-(1-hydroxy-3-methylbutyl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[7-amino-3-[6-(1-hydroxy-3-methylbutyl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
PubChem CID67295050
Molecular FormulaC28H33N9O3
Molecular Weight543.63 g/mol
Exact Mass543.27
IUPAC Name1-[7-amino-3-[6-(1-hydroxy-3-methylbutyl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(C(O)CC(C)C)nc3)cnn2c1N
InChIInChI=1S/C28H33N9O3/c1-14(2)8-22(39)21-7-4-16(11-30-21)20-12-33-37-25(29)23(15(3)38)24(34-27(20)37)17-9-18-5-6-19(10-17)36(18)28(40)26-31-13-32-35-26/h4,7,11-14,17-19,22,39H,5-6,8-10,29H2,1-3H3,(H,31,32,35)/t17?,18-,19+,22?
InChIKeyYTWZZAYJIQXHJK-QLIQKORZSA-N
XLogP3.32
TPSA168.28 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.63
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 1-[7-amino-3-[6-(1-hydroxy-3-methylbutyl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-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-(1-hydroxy-3-methylbutyl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[7-amino-3-[6-(1-hydroxy-3-methylbutyl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 67295050) is 1-[7-amino-3-[6-(1-hydroxy-3-methylbutyl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[7-amino-3-[6-(1-hydroxy-3-methylbutyl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[7-amino-3-[6-(1-hydroxy-3-methylbutyl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is CC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(C(O)CC(C)C)nc3)cnn2c1N.
What is the InChIKey of 1-[7-amino-3-[6-(1-hydroxy-3-methylbutyl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The InChIKey is YTWZZAYJIQXHJK-QLIQKORZSA-N. The full InChI is InChI=1S/C28H33N9O3/c1-14(2)8-22(39)21-7-4-16(11-30-21)20-12-33-37-25(29)23(15(3)38)24(34-27(20)37)17-9-18-5-6-19(10-17)36(18)28(40)26-31-13-32-35-26/h4,7,11-14,17-19,22,39H,5-6,8-10,29H2,1-3H3,(H,31,32,35)/t17?,18-,19+,22?.
What are the key properties of 1-[7-amino-3-[6-(1-hydroxy-3-methylbutyl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
1-[7-amino-3-[6-(1-hydroxy-3-methylbutyl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 543.63 g/mol, XLogP of 3.32, 7 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-(1-hydroxy-3-methylbutyl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 67295050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).