1-[7-amino-3-[6-(1,2-dihydroxyethyl)-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

C25H27N9O4 — CID 67294938

IUPAC1-[7-amino-3-[6-(1,2-dihydroxyethyl)-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)CO)nc3)cnn2c1N
InChIInChI=1S/C25H27N9O4/c1-12(36)20-21(14-6-15-3-4-16(7-14)33(15)25(38)23-28-11-29-32-23)31-24-17(9-30-34(24)22(20)26)13-2-5-18(27-8-13)19(37)10-35/h2,5,8-9,11,14-16,19,35,37H,3-4,6-7,10,26H2,1H3,(H,28,29,32)/t14?,15-,16+,19?
InChIKeyCNSGEYGBAPFSFR-VVVNUSAQSA-N
MW517.55 g/mol
LogP1.27
Rot. Bonds6

About 1-[7-amino-3-[6-(1,2-dihydroxyethyl)-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-(1,2-dihydroxyethyl)-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 67294938) has the molecular formula C25H27N9O4 and a molecular weight of 517.55 g/mol. Its IUPAC name is 1-[7-amino-3-[6-(1,2-dihydroxyethyl)-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-(1,2-dihydroxyethyl)-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 CID67294938
Molecular FormulaC25H27N9O4
Molecular Weight517.55 g/mol
Exact Mass517.22
IUPAC Name1-[7-amino-3-[6-(1,2-dihydroxyethyl)-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)CO)nc3)cnn2c1N
InChIInChI=1S/C25H27N9O4/c1-12(36)20-21(14-6-15-3-4-16(7-14)33(15)25(38)23-28-11-29-32-23)31-24-17(9-30-34(24)22(20)26)13-2-5-18(27-8-13)19(37)10-35/h2,5,8-9,11,14-16,19,35,37H,3-4,6-7,10,26H2,1H3,(H,28,29,32)/t14?,15-,16+,19?
InChIKeyCNSGEYGBAPFSFR-VVVNUSAQSA-N
XLogP1.27
TPSA188.51 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.55
LogP ≤ 51.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 1-[7-amino-3-[6-(1,2-dihydroxyethyl)-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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Launch Full Analysis

Related Compounds

1-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-5-[(1R,5S)-8-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 67294336
1-[(1S,5R)-3-[6-acetyl-7-amino-3-[5-fluoro-6-(1H-pyrazol-5-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone
CID 67294428
1-[7-amino-3-[6-(3-fluorophenyl)-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 67294512
1-[7-amino-3-[6-(2,4-difluorophenyl)-3-pyridinyl]-5-[(1R,5S)-8-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 67294523
1-[7-amino-3-[5-fluoro-6-(2-hydroxypropan-2-yl)-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 67294560
1-[7-amino-3-[6-(2-fluorophenyl)-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 67294599
1-[7-amino-3-[6-(2,4-difluorophenyl)-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 67294601
1-[7-amino-3-[6-(4-fluoro-1-methylpyrazol-3-yl)-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 67294610
1-[7-amino-3-[6-(2,3-difluorophenyl)-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 67294658
[(1R,5S)-3-[7-amino-6-methylsulfonyl-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-pyrazol-5-yl)methanone
CID 67294676
1-[7-amino-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(trifluoromethyl)pyridin-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 67294702
1-[(1S,5R)-3-[6-acetyl-7-amino-3-[6-(4-fluoro-1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone
CID 67294783

Frequently Asked Questions

What is the IUPAC name of 1-[7-amino-3-[6-(1,2-dihydroxyethyl)-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-(1,2-dihydroxyethyl)-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 67294938) is 1-[7-amino-3-[6-(1,2-dihydroxyethyl)-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-(1,2-dihydroxyethyl)-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-(1,2-dihydroxyethyl)-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)CO)nc3)cnn2c1N.
What is the InChIKey of 1-[7-amino-3-[6-(1,2-dihydroxyethyl)-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 CNSGEYGBAPFSFR-VVVNUSAQSA-N. The full InChI is InChI=1S/C25H27N9O4/c1-12(36)20-21(14-6-15-3-4-16(7-14)33(15)25(38)23-28-11-29-32-23)31-24-17(9-30-34(24)22(20)26)13-2-5-18(27-8-13)19(37)10-35/h2,5,8-9,11,14-16,19,35,37H,3-4,6-7,10,26H2,1H3,(H,28,29,32)/t14?,15-,16+,19?.
What are the key properties of 1-[7-amino-3-[6-(1,2-dihydroxyethyl)-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-(1,2-dihydroxyethyl)-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 517.55 g/mol, XLogP of 1.27, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-amino-3-[6-(1,2-dihydroxyethyl)-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 67294938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).