(4S)-4-[5-[6-acetyl-7-amino-5-[(1S,5S)-8-(2-hydroxyacetyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-1,3-oxazolidin-2-one

C25H27N7O5 — CID 140602944

IUPAC(4S)-4-[5-[6-acetyl-7-amino-5-[(1S,5S)-8-(2-hydroxyacetyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-1,3-oxazolidin-2-one
SMILESCC(=O)c1c(C2C[C@@H]3CC[C@@H](C2)N3C(=O)CO)nc2c(-c3ccc([C@H]4COC(=O)N4)nc3)cnn2c1N
InChIInChI=1S/C25H27N7O5/c1-12(34)21-22(14-6-15-3-4-16(7-14)31(15)20(35)10-33)30-24-17(9-28-32(24)23(21)26)13-2-5-18(27-8-13)19-11-37-25(36)29-19/h2,5,8-9,14-16,19,33H,3-4,6-7,10-11,26H2,1H3,(H,29,36)/t15-,16-,19+/m0/s1
InChIKeyMYFMWQQUHLFKSZ-TXPKVOOTSA-N
MW505.54 g/mol
LogP1.59
Rot. Bonds5

About (4S)-4-[5-[6-acetyl-7-amino-5-[(1S,5S)-8-(2-hydroxyacetyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-1,3-oxazolidin-2-one

(4S)-4-[5-[6-acetyl-7-amino-5-[(1S,5S)-8-(2-hydroxyacetyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-1,3-oxazolidin-2-one (PubChem CID 140602944) has the molecular formula C25H27N7O5 and a molecular weight of 505.54 g/mol. Its IUPAC name is (4S)-4-[5-[6-acetyl-7-amino-5-[(1S,5S)-8-(2-hydroxyacetyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[5-[6-acetyl-7-amino-5-[(1S,5S)-8-(2-hydroxyacetyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-1,3-oxazolidin-2-one
PubChem CID140602944
Molecular FormulaC25H27N7O5
Molecular Weight505.54 g/mol
Exact Mass505.21
IUPAC Name(4S)-4-[5-[6-acetyl-7-amino-5-[(1S,5S)-8-(2-hydroxyacetyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-1,3-oxazolidin-2-one
SMILESCC(=O)c1c(C2C[C@@H]3CC[C@@H](C2)N3C(=O)CO)nc2c(-c3ccc([C@H]4COC(=O)N4)nc3)cnn2c1N
InChIInChI=1S/C25H27N7O5/c1-12(34)21-22(14-6-15-3-4-16(7-14)31(15)20(35)10-33)30-24-17(9-28-32(24)23(21)26)13-2-5-18(27-8-13)19-11-37-25(36)29-19/h2,5,8-9,14-16,19,33H,3-4,6-7,10-11,26H2,1H3,(H,29,36)/t15-,16-,19+/m0/s1
InChIKeyMYFMWQQUHLFKSZ-TXPKVOOTSA-N
XLogP1.59
TPSA165.04 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.54
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (4S)-4-[5-[6-acetyl-7-amino-5-[(1S,5S)-8-(2-hydroxyacetyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-1,3-oxazolidin-2-one with MolForge

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Related Compounds

N-[(3S,4S)-4-hydroxyoxolan-3-yl]-7-(methylamino)-5-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137441404
US10100058, Example 66
CID 134554021
N-[(3R,4R)-4-hydroxyoxolan-3-yl]-7-(methylamino)-5-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137441570
WO2018148626, Example 174
CID 166595990
1-[(1S,5R)-3-[6-acetyl-7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone
CID 67294381
1-[(1S,5R)-3-[6-acetyl-7-amino-3-[6-(2,4-difluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone
CID 67294395
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-[(1S,5R)-3-[6-acetyl-7-amino-3-[6-(fluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone
CID 67294464
1-[(1S,5R)-3-[6-acetyl-7-amino-3-[6-(2,6-difluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone
CID 67294525
1-[(1S,5R)-3-[6-acetyl-7-amino-3-[6-(3-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone
CID 67294592
(2R)-1-[(1R,5S)-3-[6-acetyl-7-amino-3-[6-(2,4-difluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one
CID 67294780
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 (4S)-4-[5-[6-acetyl-7-amino-5-[(1S,5S)-8-(2-hydroxyacetyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-[5-[6-acetyl-7-amino-5-[(1S,5S)-8-(2-hydroxyacetyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-1,3-oxazolidin-2-one (CID 140602944) is (4S)-4-[5-[6-acetyl-7-amino-5-[(1S,5S)-8-(2-hydroxyacetyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-[5-[6-acetyl-7-amino-5-[(1S,5S)-8-(2-hydroxyacetyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-[5-[6-acetyl-7-amino-5-[(1S,5S)-8-(2-hydroxyacetyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-1,3-oxazolidin-2-one is CC(=O)c1c(C2C[C@@H]3CC[C@@H](C2)N3C(=O)CO)nc2c(-c3ccc([C@H]4COC(=O)N4)nc3)cnn2c1N.
What is the InChIKey of (4S)-4-[5-[6-acetyl-7-amino-5-[(1S,5S)-8-(2-hydroxyacetyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-1,3-oxazolidin-2-one?
The InChIKey is MYFMWQQUHLFKSZ-TXPKVOOTSA-N. The full InChI is InChI=1S/C25H27N7O5/c1-12(34)21-22(14-6-15-3-4-16(7-14)31(15)20(35)10-33)30-24-17(9-28-32(24)23(21)26)13-2-5-18(27-8-13)19-11-37-25(36)29-19/h2,5,8-9,14-16,19,33H,3-4,6-7,10-11,26H2,1H3,(H,29,36)/t15-,16-,19+/m0/s1.
What are the key properties of (4S)-4-[5-[6-acetyl-7-amino-5-[(1S,5S)-8-(2-hydroxyacetyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-1,3-oxazolidin-2-one?
(4S)-4-[5-[6-acetyl-7-amino-5-[(1S,5S)-8-(2-hydroxyacetyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-1,3-oxazolidin-2-one has a molecular weight of 505.54 g/mol, XLogP of 1.59, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[5-[6-acetyl-7-amino-5-[(1S,5S)-8-(2-hydroxyacetyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 140602944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).