1-[7-amino-3-pyridin-3-yl-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

C23H23N9O2 — CID 67294899

IUPAC1-[7-amino-3-pyridin-3-yl-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(-c3cccnc3)cnn2c1N
InChIInChI=1S/C23H23N9O2/c1-12(33)18-19(29-22-17(10-28-32(22)20(18)24)13-3-2-6-25-9-13)14-7-15-4-5-16(8-14)31(15)23(34)21-26-11-27-30-21/h2-3,6,9-11,14-16H,4-5,7-8,24H2,1H3,(H,26,27,30)/t14?,15-,16+
InChIKeyRYKNWGHFBZPNME-MQVJKMGUSA-N
MW457.50 g/mol
LogP2.24
Rot. Bonds4

About 1-[7-amino-3-pyridin-3-yl-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-pyridin-3-yl-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 67294899) has the molecular formula C23H23N9O2 and a molecular weight of 457.50 g/mol. Its IUPAC name is 1-[7-amino-3-pyridin-3-yl-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-pyridin-3-yl-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 CID67294899
Molecular FormulaC23H23N9O2
Molecular Weight457.50 g/mol
Exact Mass457.20
IUPAC Name1-[7-amino-3-pyridin-3-yl-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(-c3cccnc3)cnn2c1N
InChIInChI=1S/C23H23N9O2/c1-12(33)18-19(29-22-17(10-28-32(22)20(18)24)13-3-2-6-25-9-13)14-7-15-4-5-16(8-14)31(15)23(34)21-26-11-27-30-21/h2-3,6,9-11,14-16H,4-5,7-8,24H2,1H3,(H,26,27,30)/t14?,15-,16+
InChIKeyRYKNWGHFBZPNME-MQVJKMGUSA-N
XLogP2.24
TPSA148.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[7-amino-3-pyridin-3-yl-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-pyridin-3-yl-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-pyridin-3-yl-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 67294899) is 1-[7-amino-3-pyridin-3-yl-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-pyridin-3-yl-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-pyridin-3-yl-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(-c3cccnc3)cnn2c1N.
What is the InChIKey of 1-[7-amino-3-pyridin-3-yl-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 RYKNWGHFBZPNME-MQVJKMGUSA-N. The full InChI is InChI=1S/C23H23N9O2/c1-12(33)18-19(29-22-17(10-28-32(22)20(18)24)13-3-2-6-25-9-13)14-7-15-4-5-16(8-14)31(15)23(34)21-26-11-27-30-21/h2-3,6,9-11,14-16H,4-5,7-8,24H2,1H3,(H,26,27,30)/t14?,15-,16+.
What are the key properties of 1-[7-amino-3-pyridin-3-yl-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-pyridin-3-yl-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 457.50 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-amino-3-pyridin-3-yl-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 67294899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).