1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxy-2-methylpropan-1-one

C27H29N7O3S — CID 67294818

IUPAC1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxy-2-methylpropan-1-one
SMILESCC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)C(C)(C)O)nc2c(-c3ccc(-c4nccs4)nc3)cnn2c1N
InChIInChI=1S/C27H29N7O3S/c1-14(35)21-22(16-10-17-5-6-18(11-16)33(17)26(36)27(2,3)37)32-24-19(13-31-34(24)23(21)28)15-4-7-20(30-12-15)25-29-8-9-38-25/h4,7-9,12-13,16-18,37H,5-6,10-11,28H2,1-3H3/t16?,17-,18+
InChIKeyNXOANQBGUYDYBU-AYHJJNSGSA-N
MW531.64 g/mol
LogP3.71
Rot. Bonds5

About 1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxy-2-methylpropan-1-one

1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxy-2-methylpropan-1-one (PubChem CID 67294818) has the molecular formula C27H29N7O3S and a molecular weight of 531.64 g/mol. Its IUPAC name is 1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxy-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxy-2-methylpropan-1-one
PubChem CID67294818
Molecular FormulaC27H29N7O3S
Molecular Weight531.64 g/mol
Exact Mass531.21
IUPAC Name1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxy-2-methylpropan-1-one
SMILESCC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)C(C)(C)O)nc2c(-c3ccc(-c4nccs4)nc3)cnn2c1N
InChIInChI=1S/C27H29N7O3S/c1-14(35)21-22(16-10-17-5-6-18(11-16)33(17)26(36)27(2,3)37)32-24-19(13-31-34(24)23(21)28)15-4-7-20(30-12-15)25-29-8-9-38-25/h4,7-9,12-13,16-18,37H,5-6,10-11,28H2,1-3H3/t16?,17-,18+
InChIKeyNXOANQBGUYDYBU-AYHJJNSGSA-N
XLogP3.71
TPSA139.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.64
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxy-2-methylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxy-2-methylpropan-1-one?
The IUPAC name of 1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxy-2-methylpropan-1-one (CID 67294818) is 1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxy-2-methylpropan-1-one.
What is the SMILES notation for 1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxy-2-methylpropan-1-one?
The canonical SMILES for 1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxy-2-methylpropan-1-one is CC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)C(C)(C)O)nc2c(-c3ccc(-c4nccs4)nc3)cnn2c1N.
What is the InChIKey of 1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxy-2-methylpropan-1-one?
The InChIKey is NXOANQBGUYDYBU-AYHJJNSGSA-N. The full InChI is InChI=1S/C27H29N7O3S/c1-14(35)21-22(16-10-17-5-6-18(11-16)33(17)26(36)27(2,3)37)32-24-19(13-31-34(24)23(21)28)15-4-7-20(30-12-15)25-29-8-9-38-25/h4,7-9,12-13,16-18,37H,5-6,10-11,28H2,1-3H3/t16?,17-,18+.
What are the key properties of 1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxy-2-methylpropan-1-one?
1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxy-2-methylpropan-1-one has a molecular weight of 531.64 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 67294818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).