1-[7-amino-3-[6-[(1S)-1-hydroxyethyl]-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

C25H27N9O3 — CID 67294455

IUPAC1-[7-amino-3-[6-[(1S)-1-hydroxyethyl]-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@H](C)O)nc3)cnn2c1N
InChIInChI=1S/C25H27N9O3/c1-12(35)19-6-3-14(9-27-19)18-10-30-34-22(26)20(13(2)36)21(31-24(18)34)15-7-16-4-5-17(8-15)33(16)25(37)23-28-11-29-32-23/h3,6,9-12,15-17,35H,4-5,7-8,26H2,1-2H3,(H,28,29,32)/t12-,15?,16-,17+/m0/s1
InChIKeyNPJVTOBFKBDXAI-RJCAOGMDSA-N
MW501.55 g/mol
LogP2.30
Rot. Bonds5

About 1-[7-amino-3-[6-[(1S)-1-hydroxyethyl]-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-[(1S)-1-hydroxyethyl]-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 67294455) has the molecular formula C25H27N9O3 and a molecular weight of 501.55 g/mol. Its IUPAC name is 1-[7-amino-3-[6-[(1S)-1-hydroxyethyl]-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-[(1S)-1-hydroxyethyl]-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 CID67294455
Molecular FormulaC25H27N9O3
Molecular Weight501.55 g/mol
Exact Mass501.22
IUPAC Name1-[7-amino-3-[6-[(1S)-1-hydroxyethyl]-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@H](C)O)nc3)cnn2c1N
InChIInChI=1S/C25H27N9O3/c1-12(35)19-6-3-14(9-27-19)18-10-30-34-22(26)20(13(2)36)21(31-24(18)34)15-7-16-4-5-17(8-15)33(16)25(37)23-28-11-29-32-23/h3,6,9-12,15-17,35H,4-5,7-8,26H2,1-2H3,(H,28,29,32)/t12-,15?,16-,17+/m0/s1
InChIKeyNPJVTOBFKBDXAI-RJCAOGMDSA-N
XLogP2.30
TPSA168.28 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.55
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 1-[7-amino-3-[6-[(1S)-1-hydroxyethyl]-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-[(1S)-1-hydroxyethyl]-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-[(1S)-1-hydroxyethyl]-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 67294455) is 1-[7-amino-3-[6-[(1S)-1-hydroxyethyl]-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-[(1S)-1-hydroxyethyl]-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-[(1S)-1-hydroxyethyl]-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@H](C)O)nc3)cnn2c1N.
What is the InChIKey of 1-[7-amino-3-[6-[(1S)-1-hydroxyethyl]-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 NPJVTOBFKBDXAI-RJCAOGMDSA-N. The full InChI is InChI=1S/C25H27N9O3/c1-12(35)19-6-3-14(9-27-19)18-10-30-34-22(26)20(13(2)36)21(31-24(18)34)15-7-16-4-5-17(8-15)33(16)25(37)23-28-11-29-32-23/h3,6,9-12,15-17,35H,4-5,7-8,26H2,1-2H3,(H,28,29,32)/t12-,15?,16-,17+/m0/s1.
What are the key properties of 1-[7-amino-3-[6-[(1S)-1-hydroxyethyl]-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-[(1S)-1-hydroxyethyl]-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 501.55 g/mol, XLogP of 2.30, 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-[(1S)-1-hydroxyethyl]-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 67294455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).